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

Systemtic Name: 3-[[3-methoxycarbonyl-5-(phenylmethyl)thiophen-2-yl]carbamothioylamino]-4-methyl-benzoic acid Openeye Name: 3-[(5-benzyl-3-methoxycarbonyl-2-thienyl)carbamothioylamino]-4-methyl-benzoic acid CAS Name: 3-[[[[3-methoxycarbonyl-5-(phenylmethyl)-2-thiophenyl]amino]-sulfanylidenemethyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[(5-benzyl-3-methoxycarbonylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid Traditional Name: 3-[(5-benzyl-3-carbomethoxy-2-thienyl)thiocarbamoylamino]-4-methyl-benzoic acid Formula: C22H20N2O4S2 MolecularWeight: 440.5352

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C22H20N2O4S2/c1-13-8-9-15(20(25)26)11-18(13)23-22(29)24-19-17(21(27)28-2)12-16(30-19)10-14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3,(H,25,26)(H2,23,24,29)