1-(3,4-dimethylphenyl)-4-[4-(5-nitrothiophen-2-yl)carbonylpiperazin-1-yl]butane-1,4-dione

Systemtic Name: 1-(3,4-dimethylphenyl)-4-[4-(5-nitrothiophen-2-yl)carbonylpiperazin-1-yl]butane-1,4-dione Openeye Name: 1-(3,4-dimethylphenyl)-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione CAS Name: 1-(3,4-dimethylphenyl)-4-[4-[(5-nitro-2-thiophenyl)-oxomethyl]-1-piperazinyl]butane-1,4-dione IUPAC Name: 1-(3,4-dimethylphenyl)-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione Traditional Name: 1-(3,4-dimethylphenyl)-4-[4-(5-nitrothiophene-2-carbonyl)piperazino]butane-1,4-dione Formula: C21H23N3O5S MolecularWeight: 429.48942

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)CCC(=O)N2CCN(CC2)C(=O)C3=CC=C(S3)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)CCC(=O)N2CCN(CC2)C(=O)C3=CC=C(S3)[N+](=O)[O-])C

InChI

InChI=1S/C21H23N3O5S/c1-14-3-4-16(13-15(14)2)17(25)5-7-19(26)22-9-11-23(12-10-22)21(27)18-6-8-20(30-18)24(28)29/h3-4,6,8,13H,5,7,9-12H2,1-2H3