ethyl 3-[(3-chloranyl-1-benzothiophen-2-yl)carbonylcarbamothioyl-(phenylmethyl)amino]propanoate

Systemtic Name: ethyl 3-[(3-chloranyl-1-benzothiophen-2-yl)carbonylcarbamothioyl-(phenylmethyl)amino]propanoate Openeye Name: ethyl 3-[benzyl-[(3-chlorobenzothiophene-2-carbonyl)carbamothioyl]amino]propanoate CAS Name: 3-[[[[(3-chloro-1-benzothiophen-2-yl)-oxomethyl]amino]-sulfanylidenemethyl]-(phenylmethyl)amino]propanoic acid ethyl ester IUPAC Name: ethyl 3-[benzyl-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]amino]propanoate Traditional Name: 3-[benzyl-[(3-chlorobenzothiophene-2-carbonyl)thiocarbamoyl]amino]propionic acid ethyl ester Formula: C22H21ClN2O3S2 MolecularWeight: 460.99674

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN(CC1=CC=CC=C1)C(=S)NC(=O)C2=C(C3=CC=CC=C3S2)Cl

Isomeric SMILES

CCOC(=O)CCN(CC1=CC=CC=C1)C(=S)NC(=O)C2=C(C3=CC=CC=C3S2)Cl

InChI

InChI=1S/C22H21ClN2O3S2/c1-2-28-18(26)12-13-25(14-15-8-4-3-5-9-15)22(29)24-21(27)20-19(23)16-10-6-7-11-17(16)30-20/h3-11H,2,12-14H2,1H3,(H,24,27,29)