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936500-94-6

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Basic Information
CAS No.: 936500-94-6
Name: 5-Chloro-N-[[[4-[6-fluoro-1,4-dihydro-7-(methylamino)-2,4-dioxo-3(2H)-quinazolinyl]phenyl]amino]carbonyl]-2-thiophenesulfonamide
Article Data: 2
Molecular Structure:
Molecular Structure of 936500-94-6 (5-Chloro-N-[[[4-[6-fluoro-1,4-dihydro-7-(methylamino)-2,4-dioxo-3(2H)-quinazolinyl]phenyl]amino]carbonyl]-2-thiophenesulfonamide)
Formula: C20H15ClFN5O5S2
Molecular Weight: 523.953
Synonyms: Elinogrel;UNII-915Y8E749J;
Density: 1.651 g/cm3
PSA: 182.53000
LogP: 4.92860
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Specification

The 5-Chloro-N-[[[4-[6-fluoro-1,4-dihydro-7-(methylamino)-2,4-dioxo-3(2H)-quinazolinyl]phenyl]amino]carbonyl]-2-thiophenesulfonamide, with CAS registry number 936500-94-6, has the systematic name of 5-chloro-N-({4-[6-fluoro-7-(methylamino)-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]phenyl}carbamoyl)thiophene-2-sulfonamide. And the chemical formula of this chemical is C20H15ClFN5O5S2.

Physical properties of 5-Chloro-N-[[[4-[6-fluoro-1,4-dihydro-7-(methylamino)-2,4-dioxo-3(2H)-quinazolinyl]phenyl]amino]carbonyl]-2-thiophenesulfonamide: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.45; (4)ACD/LogD (pH 7.4): 1.03; (5)ACD/BCF (pH 5.5): 3.16; (6)ACD/BCF (pH 7.4): 1.19; (7)ACD/KOC (pH 5.5): 28.41; (8)ACD/KOC (pH 7.4): 10.72; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 138.17 Å2; (13)Index of Refraction: 1.705; (14)Molar Refractivity: 123.37 cm3; (15)Molar Volume: 317.1 cm3; (16)Polarizability: 48.9×10-24cm3; (17)Surface Tension: 77.3 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1sc(Cl)cc1)NC(=O)Nc4ccc(N3C(=O)c2cc(F)c(NC)cc2NC3=O)cc4
(2)InChI: InChI=1/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)
(3)InChIKey: LGSDFTPAICUONK-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)
(5)Std. InChIKey: LGSDFTPAICUONK-UHFFFAOYSA-N