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ZINC03536508 2-[3-(3,,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-

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摘 要:ZINC03536508 2-[3-(3,,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-,yl]acetamide,Canonical SMILES: CC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC(C)C(C)C)C,Isomeric SMILES: CC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)N[C@@H
[Synonyms]
ZINC03536508
[Structure]
ZINC03536508 2-[3-(3,,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-

[ Properties Computed from Structure]
Molecular Weight409.54438 [g/mol]
Molecular FormulaC23H27N3O2S
XLogP4.5
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count2
Exact Mass409.182398
MonoIsotopic Mass409.182398
Topological Polar Surface Area61.8
Heavy Atom Count29
Formal Charge0
Complexity636
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: 2-[3-(3,
4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-
yl]acetamide
Canonical SMILES: CC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC(C)C(C)C)C
Isomeric SMILES: CC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)N[C@@H](C)C(C)C)C
InChI: InChI=1/C23H27N3O2S/c1-14(2)17(5)24-21(27)13-29-23-25-20-9-7-6-8-19(20)
22(28)26(23)18-11-10-15(3)16(4)12-18/h6-12,14,17H,13H2,1-5H3,(H,24,
27)/t17-/m0/s1/f/h24H

 
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