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Oprea1_171225,ZINC00917733,BAS 03596667,Thiophene-2-carboxylic acid [3

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摘 要:Oprea1_171225,ZINC00917733,BAS 03596667,Thiophene-2-carboxylic acid [3-(3,5-dimethoxy-benzoylamino)-phenyl]-amide, N-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide,Canonical SMILES: COC1=CC(=CC(=C1)C(=O)NC2=CC(=CC=C2)NC(=O)C3=CC=CS3)O
[Synonyms]
Oprea1_171225
ZINC00917733
BAS 03596667
Thiophene-2-carboxylic acid [3-(3,5-dimethoxy-benzoylamino)-phenyl]-amide

[Structure]
Oprea1_171225,ZINC00917733,BAS 03596667,Thiophene-2-carboxylic acid [3

[ Properties Computed from Structure]
Molecular Weight382.43292 [g/mol]
Molecular FormulaC20H18N2O4S
XLogP2.8
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count4
Exact Mass382.098728
MonoIsotopic Mass382.098728
Topological Polar Surface Area76.7
Heavy Atom Count27
Formal Charge0
Complexity506
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-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide
Canonical SMILES: COC1=CC(=CC(=C1)C(=O)NC2=CC(=CC=C2)NC(=O)C3=CC=CS3)OC
InChI: InChI=1/C20H18N2O4S/c1-25-16-9-13(10-17(12-16)26-2)19(23)21-14-5-3-6-15
(11-14)22-20(24)18-7-4-8-27-18/h3-12H,1-2H3,(H,21,23)(H,22,24)/f/h21-22H

 
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