ethyl 2-[(4-bromanyl-2-ethyl-phenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Systemtic Name: ethyl 2-[(4-bromanyl-2-ethyl-phenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: ethyl 2-[(4-bromo-2-ethyl-phenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[(4-bromo-2-ethylanilino)-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[(4-bromo-2-ethylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-[(4-bromo-2-ethyl-phenyl)thiocarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester Formula: C21H25BrN2O2S2 MolecularWeight: 481.4694

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=CC(=C1)Br)NC(=S)NC2=C(C3=C(S2)CCCCC3)C(=O)OCC

Isomeric SMILES

CCC1=C(C=CC(=C1)Br)NC(=S)NC2=C(C3=C(S2)CCCCC3)C(=O)OCC

InChI

InChI=1S/C21H25BrN2O2S2/c1-3-13-12-14(22)10-11-16(13)23-21(27)24-19-18(20(25)26-4-2)15-8-6-5-7-9-17(15)28-19/h10-12H,3-9H2,1-2H3,(H2,23,24,27)