methyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 6-methyl-2-[[[4-(1-pyrrolidinylsulfonyl)anilino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 6-methyl-2-[(4-pyrrolidinosulfonylphenyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C22H27N3O4S3 MolecularWeight: 493.66248

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)N4CCCC4

Isomeric SMILES

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)N4CCCC4

InChI

InChI=1S/C22H27N3O4S3/c1-14-5-10-17-18(13-14)31-20(19(17)21(26)29-2)24-22(30)23-15-6-8-16(9-7-15)32(27,28)25-11-3-4-12-25/h6-9,14H,3-5,10-13H2,1-2H3,(H2,23,24,30)