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

Systemtic Name: methyl 2-[4-(4-methylphenyl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[4-(p-tolylsulfanyl)butanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[4-[(4-methylphenyl)thio]-1-oxobutyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[4-(4-methylphenyl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[4-(p-tolylthio)butanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H25NO3S2 MolecularWeight: 403.5581

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCCC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)SCCCC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC

InChI

InChI=1S/C21H25NO3S2/c1-14-9-11-15(12-10-14)26-13-5-8-18(23)22-20-19(21(24)25-2)16-6-3-4-7-17(16)27-20/h9-12H,3-8,13H2,1-2H3,(H,22,23)