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

Systemtic Name: methyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[4-(1-pyrrolidinylsulfonyl)anilino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(4-pyrrolidinosulfonylphenyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H25N3O4S3 MolecularWeight: 479.6359

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)N4CCCC4

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)N4CCCC4

InChI

InChI=1S/C21H25N3O4S3/c1-28-20(25)18-16-6-2-3-7-17(16)30-19(18)23-21(29)22-14-8-10-15(11-9-14)31(26,27)24-12-4-5-13-24/h8-11H,2-7,12-13H2,1H3,(H2,22,23,29)