4-(4-but-2-ynoxyphenyl)sulfonyl-1-thiophen-2-ylcarbonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-thiophen-2-ylcarbonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Openeye Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-[oxo(thiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid IUPAC Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Traditional Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-thenoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Formula: C25H22N2O6S2 MolecularWeight: 510.58198

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3N(CC2C(=O)O)C(=O)C4=CC=CS4

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3N(CC2C(=O)O)C(=O)C4=CC=CS4

InChI

InChI=1S/C25H22N2O6S2/c1-2-3-14-33-19-10-12-20(13-11-19)35(31,32)27-16-18-7-4-5-8-21(18)26(17-22(27)25(29)30)24(28)23-9-6-15-34-23/h4-13,15,22H,14,16-17H2,1H3,(H,29,30)