methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Systemtic Name: methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[(1,3-benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-(piperonylthiocarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester Formula: C20H22N2O4S2 MolecularWeight: 418.52968

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H22N2O4S2/c1-24-19(23)17-13-5-3-2-4-6-16(13)28-18(17)22-20(27)21-10-12-7-8-14-15(9-12)26-11-25-14/h7-9H,2-6,10-11H2,1H3,(H2,21,22,27)