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

• ChemBase ID: 247560
• Molecular Formular: C16H16N2O5S
• Molecular Mass: 348.37364
• Monoisotopic Mass: 348.07799262
• SMILES: C1(=C(NC(=C(C1c1occc1)C#N)SCC(=O)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1ccco1)C#N)SCC(=O)O
• InChI: InChI=1S/C16H16N2O5S/c1-3-22-16(21)13-9(2)18-15(24-8-12(19)20)10(7-17)14(13)11-5-4-6-23-11/h4-6,14,18H,3,8H2,1-2H3,(H,19,20)
• InChIKey: HXVJPUQNFSHKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00716582
• PubChem SID: 164303470
• PubChem CID: 4962039

CALCULATED PROPERTIES

• Acid pKa: 2.6718235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4184655
• LogD (pH = 7.4): -2.170009
• Log P: 1.3329142
• Molar Refractivity: 98.7363 cm^3
• Polarizability: 33.527924 Å^3
• Polar Surface Area: 112.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.85

Product Information

• Purity: 95%