4-[[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]methyl]benzoic acid

Systemtic Name: 4-[[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]methyl]benzoic acid Openeye Name: 4-[[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamothioylamino]methyl]benzoic acid CAS Name: 4-[[[[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]methyl]benzoic acid Traditional Name: 4-[[(3-carbomethoxy-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)thiocarbamoylamino]methyl]benzoic acid Formula: C20H22N2O4S2 MolecularWeight: 418.52968

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C20H22N2O4S2/c1-11-3-8-14-15(9-11)28-17(16(14)19(25)26-2)22-20(27)21-10-12-4-6-13(7-5-12)18(23)24/h4-7,11H,3,8-10H2,1-2H3,(H,23,24)(H2,21,22,27)