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ZINC00214930 (4S)-4-(3-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,,8-hex

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摘 要:ZINC00214930 (4S)-4-(3-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,,8-hexahydroquinazolin-5-one,Canonical SMILES: COC1=CC=CC(=C1)C2C3=C(CCCC3=O)NC(=S)N2,Isomeric SMILES: COC1=CC=CC(=C1)[C@H]2C3=C(CCCC3=O)NC(=S)N2,InChI: InChI=1/C15H16N2O2S/c1-19-10-5-2-
[Synonyms]
ZINC00214930
[Structure]
ZINC00214930 (4S)-4-(3-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,,8-hex

[ Properties Computed from Structure]
Molecular Weight288.36474 [g/mol]
Molecular FormulaC15H16N2O2S
XLogP0.8
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count2
Tautomer Count21
Exact Mass288.093248
MonoIsotopic Mass288.093248
Topological Polar Surface Area50.4
Heavy Atom Count20
Formal Charge0
Complexity461
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: (4S)-4-(3-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,
8-hexahydroquinazolin-5-one
Canonical SMILES: COC1=CC=CC(=C1)C2C3=C(CCCC3=O)NC(=S)N2
Isomeric SMILES: COC1=CC=CC(=C1)[C@H]2C3=C(CCCC3=O)NC(=S)N2
InChI: InChI=1/C15H16N2O2S/c1-19-10-5-2-4-9(8-10)14-13-11(16-15(20)17-14)6-3-7-
12(13)18/h2,4-5,8,14H,3,6-7H2,1H3,(H2,16,17,20)/t14-/m0/s1/f/h16-17H

 
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