(1S,6R)-6-[4-[(3-chloranyl-6-nitro-1-benzothiophen-2-yl)carbonyl]piperazin-1-yl]carbonylcyclohex-3-ene-1-carboxylate

Systemtic Name: (1S,6R)-6-[4-[(3-chloranyl-6-nitro-1-benzothiophen-2-yl)carbonyl]piperazin-1-yl]carbonylcyclohex-3-ene-1-carboxylate Openeye Name: (1S,6R)-6-[4-(3-chloro-6-nitro-benzothiophene-2-carbonyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate CAS Name: (1S,6R)-6-[[4-[(3-chloro-6-nitro-1-benzothiophen-2-yl)-oxomethyl]-1-piperazinyl]-oxomethyl]-1-cyclohex-3-enecarboxylate IUPAC Name: (1S,6R)-6-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate Traditional Name: (1S,6R)-6-[4-(3-chloro-6-nitro-benzothiophene-2-carbonyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate Formula: C21H19ClN3O6S- MolecularWeight: 476.91006

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C(=O)C2CC=CCC2C(=O)[O-])C(=O)C3=C(C4=C(S3)C=C(C=C4)[N+](=O)[O-])Cl

Isomeric SMILES

C1CN(CCN1C(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])C(=O)C3=C(C4=C(S3)C=C(C=C4)[N+](=O)[O-])Cl

InChI

InChI=1S/C21H20ClN3O6S/c22-17-15-6-5-12(25(30)31)11-16(15)32-18(17)20(27)24-9-7-23(8-10-24)19(26)13-3-1-2-4-14(13)21(28)29/h1-2,5-6,11,13-14H,3-4,7-10H2,(H,28,29)/p-1/t13-,14+/m1/s1