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Oprea1_608139,Oprea1_787398,ZINC00930052,ASN 04395121, 2-[(7-methyl-[1

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摘 要:Oprea1_608139,Oprea1_787398,ZINC00930052,ASN 04395121, 2-[(7-methyl-[1,3]dioxolo[4,,5-g]quinolin-6-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide,Canonical SMILES: CC1=C(N=C2C=C3C(=CC2=C1)OCO3)SCC(=O)NCC4=CC=CS4,InChI: InChI=1/C18H16N2O3S2/c1-11-5-12-
[Synonyms]
Oprea1_608139
Oprea1_787398
ZINC00930052
ASN 04395121

[Structure]
Oprea1_608139,Oprea1_787398,ZINC00930052,ASN 04395121, 2-[(7-methyl-[1

[ Properties Computed from Structure]
Molecular Weight372.46124 [g/mol]
Molecular FormulaC18H16N2O3S2
XLogP2.6
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass372.060234
MonoIsotopic Mass372.060234
Topological Polar Surface Area60.5
Heavy Atom Count25
Formal Charge0
Complexity481
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: 2-[(7-methyl-[1,3]dioxolo[4,
5-g]quinolin-6-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
Canonical SMILES: CC1=C(N=C2C=C3C(=CC2=C1)OCO3)SCC(=O)NCC4=CC=CS4
InChI: InChI=1/C18H16N2O3S2/c1-11-5-12-6-15-16(23-10-22-15)7-14(12)20-18(11)25-
9-17(21)19-8-13-3-2-4-24-13/h2-7H,8-10H2,1H3,(H,19,21)/f/h19H

 
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