3-[[3-ethoxycarbonyl-5-(phenylmethyl)thiophen-2-yl]carbamothioylamino]-4-methyl-benzoic acid

Systemtic Name: 3-[[3-ethoxycarbonyl-5-(phenylmethyl)thiophen-2-yl]carbamothioylamino]-4-methyl-benzoic acid Openeye Name: 3-[(5-benzyl-3-ethoxycarbonyl-2-thienyl)carbamothioylamino]-4-methyl-benzoic acid CAS Name: 3-[[[[3-ethoxycarbonyl-5-(phenylmethyl)-2-thiophenyl]amino]-sulfanylidenemethyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[(5-benzyl-3-ethoxycarbonylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid Traditional Name: 3-[(5-benzyl-3-carbethoxy-2-thienyl)thiocarbamoylamino]-4-methyl-benzoic acid Formula: C23H22N2O4S2 MolecularWeight: 454.56178

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=C(C=CC(=C3)C(=O)O)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=C(C=CC(=C3)C(=O)O)C

InChI

InChI=1S/C23H22N2O4S2/c1-3-29-22(28)18-13-17(11-15-7-5-4-6-8-15)31-20(18)25-23(30)24-19-12-16(21(26)27)10-9-14(19)2/h4-10,12-13H,3,11H2,1-2H3,(H,26,27)(H2,24,25,30)