methyl 2-[3-(4-methylpyrazol-1-yl)propylcarbamothioylamino]-5-phenyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[3-(4-methylpyrazol-1-yl)propylcarbamothioylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-[3-(4-methylpyrazol-1-yl)propylcarbamothioylamino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[[3-(4-methyl-1-pyrazolyl)propylamino]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[3-(4-methylpyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate Traditional Name: 2-[3-(4-methylpyrazol-1-yl)propylthiocarbamoylamino]-5-phenyl-thiophene-3-carboxylic acid methyl ester Formula: C20H22N4O2S2 MolecularWeight: 414.54428

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(N=C1)CCCNC(=S)NC2=C(C=C(S2)C3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=CN(N=C1)CCCNC(=S)NC2=C(C=C(S2)C3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C20H22N4O2S2/c1-14-12-22-24(13-14)10-6-9-21-20(27)23-18-16(19(25)26-2)11-17(28-18)15-7-4-3-5-8-15/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H2,21,23,27)