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ZINC00882082,BAS 02820295,ST031704,Thiophene-2-carboxylic acid {4-[3-(

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摘 要:ZINC00882082,BAS 02820295,ST031704,Thiophene-2-carboxylic acid {4-[3-(4-methoxy-benzoyl)-thioureido]-phenyl}-amide, N-[4-[(4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-,carboxamide,Canonical SMILES: COC1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)N
[Synonyms]
ZINC00882082
BAS 02820295
ST031704
Thiophene-2-carboxylic acid {4-[3-(4-methoxy-benzoyl)-thioureido]-phenyl}-amide

[Structure]
ZINC00882082,BAS 02820295,ST031704,Thiophene-2-carboxylic acid {4-[3-(

[ Properties Computed from Structure]
Molecular Weight411.49728 [g/mol]
Molecular FormulaC20H17N3O3S2
XLogP2.7
H-Bond Donor3
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count10
Exact Mass411.071133
MonoIsotopic Mass411.071133
Topological Polar Surface Area79.5
Heavy Atom Count28
Formal Charge0
Complexity559
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-[4-[(4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-
carboxamide
Canonical SMILES: COC1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CS3
InChI: InChI=1/C20H17N3O3S2/c1-26-16-10-4-13(5-11-16)18(24)23-20(27)22-15-8-6-
14(7-9-15)21-19(25)17-3-2-12-28-17/h2-12H,1H3,(H,21,25)(H2,22,23,24,
27)/f/h21-23H

 
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