3,6-diamino-N-(4-bromophenyl)-5-cyano-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide

• ChemBase ID: 259430
• Molecular Formular: C19H12BrN5O2S
• Molecular Mass: 454.29988
• Monoisotopic Mass: 452.98950765
• SMILES: c1(c(c2c(s1)nc(c(c2c1occc1)C#N)N)N)C(=O)Nc1ccc(Br)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccco1)c(N)c(s2)C(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C19H12BrN5O2S/c20-9-3-5-10(6-4-9)24-18(26)16-15(22)14-13(12-2-1-7-27-12)11(8-21)17(23)25-19(14)28-16/h1-7H,22H2,(H2,23,25)(H,24,26)
• InChIKey: MQEQTLSKCNKGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diamino-N-(4-bromophenyl)-5-cyano-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• IUPAC Traditional name: 3,6-diamino-N-(4-bromophenyl)-5-cyano-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• Synonyms: 3,6-diamino-N-(4-bromophenyl)-5-cyano-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD00569905
• PubChem SID: 164315340
• PubChem CID: 2318183

CALCULATED PROPERTIES

• Acid pKa: 11.198269
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.14231
• LogD (pH = 7.4): 4.1422453
• Log P: 4.142311
• Molar Refractivity: 113.0972 cm^3
• Polarizability: 42.268085 Å^3
• Polar Surface Area: 130.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 4.465

Product Information

• Purity: 95%