tert-butyl 4-[6-(5-chloranylthiophen-2-yl)-3-cyano-pyridin-2-yl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[6-(5-chloranylthiophen-2-yl)-3-cyano-pyridin-2-yl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[6-(5-chloro-2-thienyl)-3-cyano-2-pyridyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[6-(5-chloro-2-thiophenyl)-3-cyano-2-pyridinyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[6-(5-chlorothiophen-2-yl)-3-cyanopyridin-2-yl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[6-(5-chloro-2-thienyl)-3-cyano-2-pyridyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C20H23ClN4O2S MolecularWeight: 418.94022

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C2=C(C=CC(=N2)C3=CC=C(S3)Cl)C#N

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C2=C(C=CC(=N2)C3=CC=C(S3)Cl)C#N

InChI

InChI=1S/C20H23ClN4O2S/c1-20(2,3)27-19(26)25-10-4-9-24(11-12-25)18-14(13-22)5-6-15(23-18)16-7-8-17(21)28-16/h5-8H,4,9-12H2,1-3H3