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

• ChemBase ID: 243081
• Molecular Formular: C14H13N3O4S
• Molecular Mass: 319.33572
• Monoisotopic Mass: 319.06267691
• SMILES: C1(=C(NC(=C(C1c1occc1)C#N)SCC(=O)O)C)C(=O)N
• Canonical SMILES: N#CC1=C(SCC(=O)O)NC(=C(C1c1ccco1)C(=O)N)C
• InChI: InChI=1S/C14H13N3O4S/c1-7-11(13(16)20)12(9-3-2-4-21-9)8(5-15)14(17-7)22-6-10(18)19/h2-4,12,17H,6H2,1H3,(H2,16,20)(H,18,19)
• InChIKey: AJWKBKOLUAZECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06373472
• PubChem SID: 164298991
• PubChem CID: 4961691

CALCULATED PROPERTIES

• Acid pKa: 2.859814
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8265254
• LogD (pH = 7.4): -3.7018435
• Log P: -0.46614102
• Molar Refractivity: 91.0408 cm^3
• Polarizability: 30.29551 Å^3
• Polar Surface Area: 129.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.135

Product Information

• Purity: 95%