5-chloro-N-(2-{[4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]formamido}ethyl)thiophene-2-carboxamide

• ChemBase ID: 5800
• Molecular Formular: C19H16ClN3O3S
• Molecular Mass: 401.86664
• Monoisotopic Mass: 401.06009007
• SMILES: c1(ccc(s1)C(=O)NCCNC(=O)c1ccc(cc1)n1ccccc1=O)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)NCCNC(=O)c1ccc(cc1)n1ccccc1=O
• InChI: InChI=1S/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
• InChIKey: UCKHUNHXYMAFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-(2-{[4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]formamido}ethyl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-(2-{[4-(2-oxopyridin-1-yl)phenyl]formamido}ethyl)thiophene-2-carboxamide
• Synonyms: 5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE

Database IDs

• PubChem SID: 160969227; 99444644
• PubChem CID: 10250490

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.531772
• LogD (pH = 7.4): 2.5317717
• Log P: 2.5317721
• Molar Refractivity: 105.6134 cm^3
• Polarizability: 39.139908 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.83
• LOG S: -5.36
• Solubility (Water): 1.77e-03 g/l

DETAILS

DrugBank - DB08173

Drug information: experimental