3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

• ChemBase ID: 6390
• Molecular Formular: C17H15N5O2S
• Molecular Mass: 353.3983
• Monoisotopic Mass: 353.09464575
• SMILES: N#Cc1c(N)nc2sc(C(=O)N)c(N)c2c1c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1c(C#N)c(N)nc2c1c(N)c(s2)C(=O)N
• InChI: InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)
• InChIKey: UOPQHPBCVYHSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
• IUPAC Traditional name: 3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
• Synonyms: 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE

Database IDs

• PubChem SID: 162103403
• PubChem CID: 1916699

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.039838
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2712038
• LogD (pH = 7.4): 2.2712038
• Log P: 2.2712038
• Molar Refractivity: 97.8402 cm^3
• Polarizability: 37.19307 Å^3
• Polar Surface Area: 141.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.95
• LOG S: -4.0
• Solubility (Water): 3.53e-02 g/l

DETAILS

DrugBank - DB08788

Drug information: experimental