4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(3-methylthiophen-2-yl)carbonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

Systemtic Name: 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(3-methylthiophen-2-yl)carbonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Openeye Name: 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid CAS Name: 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-[(3-methyl-2-thiophenyl)-oxomethyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid IUPAC Name: 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Traditional Name: 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Formula: C27H26N2O7S2 MolecularWeight: 554.63454

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=C1)C(=O)N2CC(N(CC3=CC=CC=C32)S(=O)(=O)C4=CC=C(C=C4)OCC#CCOC)C(=O)O

Isomeric SMILES

CC1=C(SC=C1)C(=O)N2CC(N(CC3=CC=CC=C32)S(=O)(=O)C4=CC=C(C=C4)OCC#CCOC)C(=O)O

InChI

InChI=1S/C27H26N2O7S2/c1-19-13-16-37-25(19)26(30)28-18-24(27(31)32)29(17-20-7-3-4-8-23(20)28)38(33,34)22-11-9-21(10-12-22)36-15-6-5-14-35-2/h3-4,7-13,16,24H,14-15,17-18H2,1-2H3,(H,31,32)