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

Systemtic Name: ethyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-[(3-aminophenyl)thio]-1-oxobutyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[2-[(3-aminophenyl)thio]butanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C21H26N2O3S2 MolecularWeight: 418.57274

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC)SC3=CC=CC(=C3)N

Isomeric SMILES

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC)SC3=CC=CC(=C3)N

InChI

InChI=1S/C21H26N2O3S2/c1-3-16(27-14-9-7-8-13(22)12-14)19(24)23-20-18(21(25)26-4-2)15-10-5-6-11-17(15)28-20/h7-9,12,16H,3-6,10-11,22H2,1-2H3,(H,23,24)