4-[(2-carboxy-5-phenyl-thiophen-3-yl)-(2,4-dichlorophenyl)carbonyl-amino]azepane-1-carboxylic acid

Systemtic Name: 4-[(2-carboxy-5-phenyl-thiophen-3-yl)-(2,4-dichlorophenyl)carbonyl-amino]azepane-1-carboxylic acid Openeye Name: 4-[(2-carboxy-5-phenyl-3-thienyl)-(2,4-dichlorobenzoyl)amino]azepane-1-carboxylic acid CAS Name: 4-[(2-carboxy-5-phenyl-3-thiophenyl)-[(2,4-dichlorophenyl)-oxomethyl]amino]-1-azepanecarboxylic acid IUPAC Name: 4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]azepane-1-carboxylic acid Traditional Name: 4-[(2-carboxy-5-phenyl-3-thienyl)-(2,4-dichlorobenzoyl)amino]azepane-1-carboxylic acid Formula: C25H22Cl2N2O5S MolecularWeight: 533.42358

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCN(C1)C(=O)O)N(C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C(=O)C4=C(C=C(C=C4)Cl)Cl

Isomeric SMILES

C1CC(CCN(C1)C(=O)O)N(C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C(=O)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C25H22Cl2N2O5S/c26-16-8-9-18(19(27)13-16)23(30)29(17-7-4-11-28(12-10-17)25(33)34)20-14-21(35-22(20)24(31)32)15-5-2-1-3-6-15/h1-3,5-6,8-9,13-14,17H,4,7,10-12H2,(H,31,32)(H,33,34)