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Oprea1_686065,ZINC03431593,T5340962, [2-[(3,5-dimethoxyphenyl)amino]-2

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摘 要:Oprea1_686065,ZINC03431593,T5340962, [2-[(3,5-dimethoxyphenyl)amino]-2-oxoethyl],4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate,Canonical SMILES: COC1=CC(=CC(=C1)NC(=O)COC(=O)C2=CC3=C(S2)CCCC3)OC,InChI: InChI=1/C19H21NO5S/c1-23-14-8-13(9-15(10-14)
[Synonyms]
Oprea1_686065
ZINC03431593
T5340962

[Structure]
Oprea1_686065,ZINC03431593,T5340962, [2-[(3,5-dimethoxyphenyl)amino]-2

[ Properties Computed from Structure]
Molecular Weight375.43874 [g/mol]
Molecular FormulaC19H21NO5S
XLogP1.9
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass375.114043
MonoIsotopic Mass375.114043
Topological Polar Surface Area73.9
Heavy Atom Count26
Formal Charge0
Complexity490
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-[(3,5-dimethoxyphenyl)amino]-2-oxoethyl]
4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
Canonical SMILES: COC1=CC(=CC(=C1)NC(=O)COC(=O)C2=CC3=C(S2)CCCC3)OC
InChI: InChI=1/C19H21NO5S/c1-23-14-8-13(9-15(10-14)24-2)20-18(21)11-25-19(22)
17-7-12-5-3-4-6-16(12)26-17/h7-10H,3-6,11H2,1-2H3,(H,20,21)/f/h20H

 
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