ethyl 3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]carbonyl-5-nitro-benzoate

Systemtic Name: ethyl 3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]carbonyl-5-nitro-benzoate Openeye Name: ethyl 3-[4-(benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-5-nitro-benzoate CAS Name: 3-[[4-(1-benzothiophen-3-ylmethyl)-1-piperazinyl]-oxomethyl]-5-nitrobenzoic acid ethyl ester IUPAC Name: ethyl 3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate Traditional Name: 3-[4-(benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-5-nitro-benzoic acid ethyl ester Formula: C23H23N3O5S MolecularWeight: 453.51082

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)CC3=CSC4=CC=CC=C43)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)CC3=CSC4=CC=CC=C43)[N+](=O)[O-]

InChI

InChI=1S/C23H23N3O5S/c1-2-31-23(28)17-11-16(12-19(13-17)26(29)30)22(27)25-9-7-24(8-10-25)14-18-15-32-21-6-4-3-5-20(18)21/h3-6,11-13,15H,2,7-10,14H2,1H3