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110143-57-2

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Basic Information
CAS No.: 110143-57-2
Name: (2S,6R)-6-[[1(s)-Ethoxycarbonyl-3-phenylpropyl]amino]-5-oxo-(2-thienyl)perhydro-1,4-thiazepine
Article Data: 1
Molecular Structure:
Molecular Structure of 110143-57-2 ((2S,6R)-6-[[1(s)-Ethoxycarbonyl-3-phenylpropyl]amino]-5-oxo-(2-thienyl)perhydro-1,4-thiazepine)
Formula: C21H26N2O3S2
Molecular Weight: 418.581
Synonyms: 1,4-Thiazepine,benzenebutanoic acid deriv.;(2S,6R)-6-[[1(s)-Ethoxycarbonyl-3-phenylpropyl]amino]-5-oxo-(2-thienyl)perhydro-1,4-thiazepine;
Density: 1.26 g/cm3
Boiling Point: 644.4 °C at 760 mmHg
Flash Point: 343.5 °C
PSA: 120.97000
LogP: 3.89460
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Specification

The IUPAC name of (2S,6R)-6-[[1(s)-Ethoxycarbonyl-3-phenylpropyl]amino]-5-oxo-(2-thienyl)perhydro-1,4-thiazepine is ethyl (2S)-2-[[(2S,6R)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate. With the CAS registry number 110143-57-2, it is also named as [2S-[2a,6b(R*)]]-alpha-[[Hexahydro-5-oxo-2-(2-thienyl)-1,4-thiazepin-6-yl]amino]-benzenebutanoic acid ethyl ester. In addition, its molecular formula about this chemical is C21H26N2O3S2 and the molecular weight is 418.57.

The other characteristics of (2S,6R)-6-[[1(s)-Ethoxycarbonyl-3-phenylpropyl]amino]-5-oxo-(2-thienyl)perhydro-1,4-thiazepine can be summarized as: (1)ACD/LogP: 3.33; (2)ACD/LogD (pH 5.5): 3.32; (3)ACD/LogD (pH 7.4): 3.33; (4)#H bond acceptors: 5; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 9; (7)Polar Surface Area: 120.97Å2; (8)Index of Refraction: 1.614; (9)Molar Refractivity: 115.72 cm3; (10)Molar Volume: 331.9 cm3; (11)Polarizability: 45.87x10-24cm3; (12)Surface Tension: 55.7 dyne/cm; (13)Enthalpy of Vaporization: 95.07 kJ/mol; (14)Boiling Point: 644.4 °C at 760 mmHg; (15)Vapour Pressure: 1.7E-16 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CCOC(=O)C(CCc1ccccc1)NC2CSC(CNC2=O)c3cccs3
(2)InChI: InChI=1/C21H26N2O3S2/c1-2-26-21(25)16(11-10-15-7-4-3-5-8-15)23-17-14-28-19(13-22-20(17)24)18-9-6-12-27-18/h3-9,12,16-17,19,23H,2,10-11,13-14H2,1H3,(H,22,24)/t16-,17-,19-/m0/s1
(3)InChIKey: MNASKBKMMDZKHG-LNLFQRSKBS
(4)Std. InChI: InChI=1S/C21H26N2O3S2/c1-2-26-21(25)16(11-10-15-7-4-3-5-8-15)23-17-14-28-19(13-22-20(17)24)18-9-6-12-27-18/h3-9,12,16-17,19,23H,2,10-11,13-14H2,1H3,(H,22,24)/t16-,17-,19-/m0/s1
(5)Std. InChIKey: MNASKBKMMDZKHG-LNLFQRSKSA-N