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ZINC00798459 N-(4-dimethylaminophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thien

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摘 要:ZINC00798459 N-(4-dimethylaminophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,,3-d]pyrimidin-2-yl)sulfanyl]acetamide,Canonical SMILES: CC1=C(SC2=C1C(=O)NC(=N2)SCC(=O)NC3=CC=C(C=C3)N(C)C)C,InChI: InChI=1/C18H20N4O2S2/c1-10-11(2)26-17-15(10)16(24)20-18(21-
[Synonyms]
ZINC00798459
[Structure]
ZINC00798459 N-(4-dimethylaminophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thien

[ Properties Computed from Structure]
Molecular Weight388.507 [g/mol]
Molecular FormulaC18H20N4O2S2
XLogP1.5
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count8
Exact Mass388.102767
MonoIsotopic Mass388.102767
Topological Polar Surface Area73.8
Heavy Atom Count26
Formal Charge0
Complexity576
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-(4-dimethylaminophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,
3-d]pyrimidin-2-yl)sulfanyl]acetamide
Canonical SMILES: CC1=C(SC2=C1C(=O)NC(=N2)SCC(=O)NC3=CC=C(C=C3)N(C)C)C
InChI: InChI=1/C18H20N4O2S2/c1-10-11(2)26-17-15(10)16(24)20-18(21-17)25-9-14
(23)19-12-5-7-13(8-6-12)22(3)4/h5-8H,9H2,1-4H3,(H,19,23)(H,20,21,
24)/f/h19-20H

 
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