[2-(5-chloranylthiophen-2-yl)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-(5-chloranylthiophen-2-yl)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(5-chloro-2-thienyl)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(5-chloro-2-thiophenyl)-2-oxoethyl] ester IUPAC Name: [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(5-chloro-2-thienyl)-2-keto-ethyl] ester Formula: C19H19ClN2O5S MolecularWeight: 422.88256

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC=C(S3)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC=C(S3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C19H19ClN2O5S/c20-18-8-7-17(28-18)16(23)12-27-19(24)13-5-6-14(15(11-13)22(25)26)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10,12H2