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(4S)-5-acetyl-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-,ph

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摘 要: (4S)-5-acetyl-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-,phenyl-1,4-dihydropyridine-3-carbonitrile,Canonical SMILES: CC1=C(C(C(=C(N1)SCC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C#N)C3=CC=CC=C3)C(=O)C,Isomeric SMILES: CC1=C([C@@H](C(=C(N1)SCC(=O)C2=CC
[Synonyms]

[Structure]
 (4S)-5-acetyl-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-,ph

[ Properties Computed from Structure]
Molecular Weight433.47966 [g/mol]
Molecular FormulaC23H19N3O4S
XLogP3.3
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count16
Exact Mass433.109627
MonoIsotopic Mass433.109627
Topological Polar Surface Area113
Heavy Atom Count31
Formal Charge0
Complexity850
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (4S)-5-acetyl-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-
phenyl-1,4-dihydropyridine-3-carbonitrile
Canonical SMILES: CC1=C(C(C(=C(N1)SCC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C#N)C3=CC=CC=C3)C(=O)C
Isomeric SMILES: CC1=C([C@@H](C(=C(N1)SCC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C#N)C3=CC=CC=C3)C
(=O)C
InChI: InChI=1/C23H19N3O4S/c1-14-21(15(2)27)22(17-6-4-3-5-7-17)19(12-24)23(25-
14)31-13-20(28)16-8-10-18(11-9-16)26(29)30/h3-11,22,25H,13H2,
1-2H3/t22-/m1/s1

 
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