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ZINC00526714,ST5082936, 3,5,6-trimethyl-2-[(3-methylphenyl)methylsulfa

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摘 要:ZINC00526714,ST5082936, 3,5,6-trimethyl-2-[(3-methylphenyl)methylsulfanyl]thieno[3,,2-e]pyrimidin-4-one,Canonical SMILES: CC1=CC(=CC=C1)CSC2=NC3=C(C(=C(S3)C)C)C(=O)N2C,InChI: InChI=1/C17H18N2OS2/c1-10-6-5-7-13(8-10)9-21-17-18-15-14(16(20)19(17)4),11(
[Synonyms]
ZINC00526714
ST5082936

[Structure]
ZINC00526714,ST5082936, 3,5,6-trimethyl-2-[(3-methylphenyl)methylsulfa

[ Properties Computed from Structure]
Molecular Weight330.46762 [g/mol]
Molecular FormulaC17H18N2OS2
XLogP2.8
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count3
Exact Mass330.086055
MonoIsotopic Mass330.086055
Topological Polar Surface Area32.7
Heavy Atom Count22
Formal Charge0
Complexity468
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: 3,5,6-trimethyl-2-[(3-methylphenyl)methylsulfanyl]thieno[3,
2-e]pyrimidin-4-one
Canonical SMILES: CC1=CC(=CC=C1)CSC2=NC3=C(C(=C(S3)C)C)C(=O)N2C
InChI: InChI=1/C17H18N2OS2/c1-10-6-5-7-13(8-10)9-21-17-18-15-14(16(20)19(17)4)
11(2)12(3)22-15/h5-8H,9H2,1-4H3

 
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