3-phenylpropyl 4-(4-chloranyl-3-nitro-phenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

Systemtic Name: 3-phenylpropyl 4-(4-chloranyl-3-nitro-phenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate Openeye Name: 3-phenylpropyl 4-(4-chloro-3-nitro-phenyl)-2-methylsulfanyl-6-[2-(1-piperidyl)ethoxymethyl]-1,4-dihydropyrimidine-5-carboxylate CAS Name: 4-(4-chloro-3-nitrophenyl)-2-(methylthio)-6-[2-(1-piperidinyl)ethoxymethyl]-1,4-dihydropyrimidine-5-carboxylic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-(4-chloro-3-nitrophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate Traditional Name: 4-(4-chloro-3-nitro-phenyl)-2-(methylthio)-6-(2-piperidinoethoxymethyl)-1,4-dihydropyrimidine-5-carboxylic acid 3-phenylpropyl ester Formula: C29H35ClN4O5S MolecularWeight: 587.13

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(C(=C(N1)COCCN2CCCCC2)C(=O)OCCCC3=CC=CC=C3)C4=CC(=C(C=C4)Cl)[N+](=O)[O-]

Isomeric SMILES

CSC1=NC(C(=C(N1)COCCN2CCCCC2)C(=O)OCCCC3=CC=CC=C3)C4=CC(=C(C=C4)Cl)[N+](=O)[O-]

InChI

InChI=1S/C29H35ClN4O5S/c1-40-29-31-24(20-38-18-16-33-14-6-3-7-15-33)26(28(35)39-17-8-11-21-9-4-2-5-10-21)27(32-29)22-12-13-23(30)25(19-22)34(36)37/h2,4-5,9-10,12-13,19,27H,3,6-8,11,14-18,20H2,1H3,(H,31,32)