methyl 2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-[(3-acetamidophenyl)thio]-1-oxobutyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[2-[(3-acetamidophenyl)thio]butanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C22H26N2O4S2 MolecularWeight: 446.58284

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OC)SC3=CC=CC(=C3)NC(=O)C

Isomeric SMILES

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OC)SC3=CC=CC(=C3)NC(=O)C

InChI

InChI=1S/C22H26N2O4S2/c1-4-17(29-15-9-7-8-14(12-15)23-13(2)25)20(26)24-21-19(22(27)28-3)16-10-5-6-11-18(16)30-21/h7-9,12,17H,4-6,10-11H2,1-3H3,(H,23,25)(H,24,26)