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(6S,,7S)-2-[(2-chlorophenyl)methylsulfanyl]-5-methylidene-N-(3-methyl

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摘 要: (6S,,7S)-2-[(2-chlorophenyl)methylsulfanyl]-5-methylidene-N-(3-methylphenyl)-,7-[(Z)-2-phenylethenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,,5-a]pyrimidine-6-carboxamide,Canonical SMILES: CC1=CC(=CC=C1)NC(=O)C2C(N3C(=NC(=N3)SCC4=CC=CC=C4Cl)NC2=C)C=CC5=CC
[Synonyms]

[Structure]
 (6S,,7S)-2-[(2-chlorophenyl)methylsulfanyl]-5-methylidene-N-(3-methyl

[ Properties Computed from Structure]
Molecular Weight528.06764 [g/mol]
Molecular FormulaC29H26ClN5OS
XLogP5.7
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count18
Exact Mass527.154659
MonoIsotopic Mass527.154659
Topological Polar Surface Area71.8
Heavy Atom Count37
Formal Charge0
Complexity820
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (6S,
7S)-2-[(2-chlorophenyl)methylsulfanyl]-5-methylidene-N-(3-methylphenyl)-
7-[(Z)-2-phenylethenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,
5-a]pyrimidine-6-carboxamide
Canonical SMILES: CC1=CC(=CC=C1)NC(=O)C2C(N3C(=NC(=N3)SCC4=CC=CC=C4Cl)NC2=C)C=CC5=CC=CC=C5
Isomeric SMILES: CC1=CC(=CC=C1)NC(=O)[C@H]2[C@@H](N3C(=NC(=N3)SCC4=CC=CC=C4Cl)NC2=C)\C=C/
C5=CC=CC=C5
InChI: InChI=1/C29H26ClN5OS/c1-19-9-8-13-23(17-19)32-27(36)26-20(2)31-28-33-29
(37-18-22-12-6-7-14-24(22)30)34-35(28)25(26)16-15-21-10-4-3-5-11-21/h3-
17,25-26H,2,18H2,1H3,(H,32,36)(H,31,33,34)/f/h31-32H

 
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