methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[[(1,3-benzodioxol-5-ylamino)-sulfanylidenemethyl]amino]-5-methyl-4-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate Traditional Name: 2-(1,3-benzodioxol-5-ylthiocarbamoylamino)-5-methyl-4-phenyl-thiophene-3-carboxylic acid methyl ester Formula: C21H18N2O4S2 MolecularWeight: 426.50862

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(S1)NC(=S)NC2=CC3=C(C=C2)OCO3)C(=O)OC)C4=CC=CC=C4

Isomeric SMILES

CC1=C(C(=C(S1)NC(=S)NC2=CC3=C(C=C2)OCO3)C(=O)OC)C4=CC=CC=C4

InChI

InChI=1S/C21H18N2O4S2/c1-12-17(13-6-4-3-5-7-13)18(20(24)25-2)19(29-12)23-21(28)22-14-8-9-15-16(10-14)27-11-26-15/h3-10H,11H2,1-2H3,(H2,22,23,28)