ethyl 4-(2-methylpropyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanoylamino]thiophene-3-carboxylate

Systemtic Name: ethyl 4-(2-methylpropyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 4-isobutyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate CAS Name: 4-(2-methylpropyl)-2-[[1-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylthio)ethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(2-methylpropyl)-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate Traditional Name: 4-isobutyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-3-ylthio)acetyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C20H28N4O3S2 MolecularWeight: 436.59132

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1CC(C)C)NC(=O)CSC2=NN=C3N2CCCCC3

Isomeric SMILES

CCOC(=O)C1=C(SC=C1CC(C)C)NC(=O)CSC2=NN=C3N2CCCCC3

InChI

InChI=1S/C20H28N4O3S2/c1-4-27-19(26)17-14(10-13(2)3)11-28-18(17)21-16(25)12-29-20-23-22-15-8-6-5-7-9-24(15)20/h11,13H,4-10,12H2,1-3H3,(H,21,25)