ethyl 2-[(4-ethanoyl-1,4-diazepan-1-yl)carbothioylamino]-5-methyl-4-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-[(4-ethanoyl-1,4-diazepan-1-yl)carbothioylamino]-5-methyl-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[(4-acetyl-1,4-diazepane-1-carbothioyl)amino]-5-methyl-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[[(4-acetyl-1,4-diazepan-1-yl)-sulfanylidenemethyl]amino]-5-methyl-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[(4-acetyl-1,4-diazepane-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate Traditional Name: 2-[(4-acetyl-1,4-diazepane-1-carbothioyl)amino]-5-methyl-4-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C22H27N3O3S2 MolecularWeight: 445.59808

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CCCN(CC3)C(=O)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CCCN(CC3)C(=O)C

InChI

InChI=1S/C22H27N3O3S2/c1-4-28-21(27)19-18(17-9-6-5-7-10-17)15(2)30-20(19)23-22(29)25-12-8-11-24(13-14-25)16(3)26/h5-7,9-10H,4,8,11-14H2,1-3H3,(H,23,29)