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ZINC00881296 4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[3,,2-

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摘 要:ZINC00881296 4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[3,,2-e]pyrimidin-4-yl]sulfanylmethyl]-1H-quinolin-2-one,Canonical SMILES: CC1CCC2=C(C1)SC3=C2C(=NC=N3)SCC4=CC(=O)NC5=CC=CC=C54,Isomeric SMILES: C[C@@H]1CCC2=C(C1)SC3=C2C(=NC=N3)SCC4=CC(
[Synonyms]
ZINC00881296
[Structure]
ZINC00881296 4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[3,,2-

[ Properties Computed from Structure]
Molecular Weight393.52506 [g/mol]
Molecular FormulaC21H19N3OS2
XLogP2.9
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count2
Exact Mass393.096954
MonoIsotopic Mass393.096954
Topological Polar Surface Area54.9
Heavy Atom Count27
Formal Charge0
Complexity612
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: 4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[3,
2-e]pyrimidin-4-yl]sulfanylmethyl]-1H-quinolin-2-one
Canonical SMILES: CC1CCC2=C(C1)SC3=C2C(=NC=N3)SCC4=CC(=O)NC5=CC=CC=C54
Isomeric SMILES: C[C@@H]1CCC2=C(C1)SC3=C2C(=NC=N3)SCC4=CC(=O)NC5=CC=CC=C54
InChI: InChI=1/C21H19N3OS2/c1-12-6-7-15-17(8-12)27-21-19(15)20(22-11-23-21)26-
10-13-9-18(25)24-16-5-3-2-4-14(13)16/h2-5,9,11-12H,6-8,10H2,1H3,(H,24,
25)/t12-/m1/s1/f/h24H

 
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