methyl 3-oxidanyl-4-[(4-thiophen-2-ylcarbonylpiperazin-1-ium-1-yl)methyl]naphthalene-2-carboxylate

Systemtic Name: methyl 3-oxidanyl-4-[(4-thiophen-2-ylcarbonylpiperazin-1-ium-1-yl)methyl]naphthalene-2-carboxylate Openeye Name: methyl 3-hydroxy-4-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]naphthalene-2-carboxylate CAS Name: 3-hydroxy-4-[[4-[oxo(thiophen-2-yl)methyl]-1-piperazin-1-iumyl]methyl]-2-naphthalenecarboxylic acid methyl ester IUPAC Name: methyl 3-hydroxy-4-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]naphthalene-2-carboxylate Traditional Name: 3-hydroxy-4-[[4-(2-thenoyl)piperazin-1-ium-1-yl]methyl]naphthalene-2-carboxylic acid methyl ester Formula: C22H23N2O4S+ MolecularWeight: 411.49402

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=CC=CC=C2C(=C1O)C[NH+]3CCN(CC3)C(=O)C4=CC=CS4

Isomeric SMILES

COC(=O)C1=CC2=CC=CC=C2C(=C1O)C[NH+]3CCN(CC3)C(=O)C4=CC=CS4

InChI

InChI=1S/C22H22N2O4S/c1-28-22(27)17-13-15-5-2-3-6-16(15)18(20(17)25)14-23-8-10-24(11-9-23)21(26)19-7-4-12-29-19/h2-7,12-13,25H,8-11,14H2,1H3/p+1