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ZINC00933079,ASN 04461962,1-(3-Methoxy-phenyl)-2-(5-p-tolyl-thieno[2,3

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摘 要:ZINC00933079,ASN 04461962,1-(3-Methoxy-phenyl)-2-(5-p-tolyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-ethanone, 1-(3-methoxyphenyl)-2-[5-(4-methylphenyl)thieno[3,,2-e]pyrimidin-4-yl]sulfanylethanone,Canonical SMILES: CC1=CC=C(C=C1)C2=CSC3=C2C(=NC=N3)SCC(=
[Synonyms]
ZINC00933079
ASN 04461962
1-(3-Methoxy-phenyl)-2-(5-p-tolyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-ethanone

[Structure]
ZINC00933079,ASN 04461962,1-(3-Methoxy-phenyl)-2-(5-p-tolyl-thieno[2,3

[ Properties Computed from Structure]
Molecular Weight406.52052 [g/mol]
Molecular FormulaC22H18N2O2S2
XLogP4.7
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count2
Exact Mass406.080969
MonoIsotopic Mass406.080969
Topological Polar Surface Area52.1
Heavy Atom Count28
Formal Charge0
Complexity527
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: 1-(3-methoxyphenyl)-2-[5-(4-methylphenyl)thieno[3,
2-e]pyrimidin-4-yl]sulfanylethanone
Canonical SMILES: CC1=CC=C(C=C1)C2=CSC3=C2C(=NC=N3)SCC(=O)C4=CC(=CC=C4)OC
InChI: InChI=1/C22H18N2O2S2/c1-14-6-8-15(9-7-14)18-11-27-21-20(18)22(24-13-23-
21)28-12-19(25)16-4-3-5-17(10-16)26-2/h3-11,13H,12H2,1-2H3

 
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