2-{[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 244277
• Molecular Formular: C15H14N2O4S
• Molecular Mass: 318.34766
• Monoisotopic Mass: 318.06742794
• SMILES: C1(=C(NC(=C(C1c1occc1)C(=O)C)C)SCC(=O)O)C#N
• Canonical SMILES: N#CC1=C(SCC(=O)O)NC(=C(C1c1ccco1)C(=O)C)C
• InChI: InChI=1S/C15H14N2O4S/c1-8-13(9(2)18)14(11-4-3-5-21-11)10(6-16)15(17-8)22-7-12(19)20/h3-5,14,17H,7H2,1-2H3,(H,19,20)
• InChIKey: JNNOYIUEUFYZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}acetic acid
• Synonyms: {[5-acetyl-3-cyano-4-(2-furyl)-6-methyl-1,4-dihydropyridin-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD00716508
• PubChem SID: 164300187
• PubChem CID: 4961764

CALCULATED PROPERTIES

• Acid pKa: 2.8682299
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6545497
• LogD (pH = 7.4): -2.5617948
• Log P: 0.92650443
• Molar Refractivity: 92.7697 cm^3
• Polarizability: 30.96216 Å^3
• Polar Surface Area: 103.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.8

Product Information

• Purity: 95%