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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H22N2O4S2/c1-2-24-19(23)17-13-6-4-3-5-7-16(13)28-18(17)22-20(27)21-12-8-9-14-15(10-12)26-11-25-14/h8-10H,2-7,11H2,1H3,(H2,21,22,27)