(1)Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-3-amino-2-(phenylamino)-

Base Information

• Chemical Name: (1)Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-3-amino-2-(phenylamino)-
• CAS No.: 168280-54-4
• Molecular Formula: C16H16 N4 O S
• Molecular Weight: 312.39
• DSSTox Substance ID: DTXSID90168542
• Nikkaji Number: J663.198C
• Wikidata: Q83038160
• ChEMBL ID: CHEMBL1493743
• Mol file: 168280-54-4.mol

Synonyms:168280-54-4;(1)Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-3-amino-2-(phenylamino)-;3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-Tetrahydro-3-amino-2-(phenylamino)-(1)benzothieno(2,3-d)pyrimidin-4(3H)-one;(1)Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-3-amino-2 -(phenylamino)-;HMS2718F22;Oprea1_199488;Oprea1_329184;MLS000689233;CHEMBL1493743;DTXSID90168542;HMS1677N08;STK833158;AKOS000505227;NCGC00245162-01;SMR000283210;3-amino-2-anilino-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one;[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 3-amino-5,6,7,8-tetrahydro-2-(phenylamino)-;3-amino-2-(phenylamino)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Chemical Property of (1)Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-3-amino-2-(phenylamino)-

Chemical Property:

• Vapor Pressure: 2.12E-12mmHg at 25°C
• Boiling Point: 556°C at 760 mmHg
• Flash Point: 290°C
• PSA: 104.41000
• Density: 1.52g/cm³
• LogP: 2.79730
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 312.10448232
• Heavy Atom Count: 22
• Complexity: 477

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)N)NC4=CC=CC=C4

Technology Process of (1)Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-3-amino-2-(phenylamino)-

There total 6 articles about (1)Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-3-amino-2-(phenylamino)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 87.0%

2-phenyliminomethyleneamino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester (1027406-50-3) → 3-amino-2-phenylamino-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one (168280-54-4)

Guidance literature:

With hydrazine hydrate; In ethanol; at 20 ℃; for 0.166667h;

DOI:10.1055/s-2005-865289

Reference yield: 56.0%

N1-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N2-phenylthiourea (42076-12-0) → 3-amino-2-phenylamino-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one (168280-54-4)

Guidance literature:

With hydrazine hydrate; In ethanol; Reflux;

DOI:10.3390/molecules15063932

Reference yield: 42.0%

N1-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N2-phenylthiourea (42076-12-0) → 2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one (142465-12-1) + 3-phenyl-2-thio-4-oxo-3,4,5,6,7,8-hexahydrobenzothieno<2,3-d>pyrimidine (42076-13-1) + 3-amino-2-phenylamino-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one (168280-54-4)

Guidance literature:

With hydrazine hydrate; In ethanol; Heating;

DOI:10.1002/jhet.5570450226

upstream raw materials:

N¹-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N²-phenylthiourea

2-phenyliminomethyleneamino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

phenyl isocyanate

4,5,6,7-Tetrahydro-2-(triphenylphosphoranylidenamino)benzothiophen-3-carbonsaeure-ethylester

Downstream raw materials:

C₃₄H₂₉N₄OPS

C₁₉H₁₈N₄O₂S

3-ethoxycarbonylamino-2-phenylamino-5,6,7,8-tetrahydrobenzo[b]-thieno[2,3-d]pyrimidin-4(3H)-4-one

3-acetylamino-2-phenylamino-5,6,7,8-tetrahydrobenzo[b]-thieno[2,3-d]pyrimidin-4(3H)-one