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Oprea1_057429,NCGC00135625-01,G856-1042, N-(2,3-dimethylphenyl)-2-[[3-

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摘 要:Oprea1_057429,NCGC00135625-01,G856-1042, N-(2,3-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,,4-b]indol-2-yl]sulfanyl]acetamide,Canonical SMILES: CC1=C(C(=CC=C1)NC(=O)CSC2=NC3=C(C(=O)N2C4=CC=C(C=C4)OC)NC5=CC=CC=C53)C,InChI: InChI=1/C27
[Synonyms]
Oprea1_057429
NCGC00135625-01
G856-1042

[Structure]
Oprea1_057429,NCGC00135625-01,G856-1042, N-(2,3-dimethylphenyl)-2-[[3-

[ Properties Computed from Structure]
Molecular Weight484.56946 [g/mol]
Molecular FormulaC27H24N4O3S
XLogP4.7
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count4
Exact Mass484.156911
MonoIsotopic Mass484.156911
Topological Polar Surface Area86.8
Heavy Atom Count35
Formal Charge0
Complexity814
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(2,3-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,
4-b]indol-2-yl]sulfanyl]acetamide
Canonical SMILES: CC1=C(C(=CC=C1)NC(=O)CSC2=NC3=C(C(=O)N2C4=CC=C(C=C4)OC)NC5=CC=CC=C53)C
InChI: InChI=1/C27H24N4O3S/c1-16-7-6-10-21(17(16)2)28-23(32)15-35-27-30-24-20-
8-4-5-9-22(20)29-25(24)26(33)31(27)18-11-13-19(34-3)14-12-18/h4-14,29H,
15H2,1-3H3,(H,28,32)/f/h28H

 
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