2-methyl-3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}aniline

• ChemBase ID: 254417
• Molecular Formular: C15H16N2OS
• Molecular Mass: 272.36534
• Monoisotopic Mass: 272.09833414
• SMILES: N1(C(=O)c2c(c(N)ccc2)C)Cc2c(scc2)CC1
• Canonical SMILES: O=C(c1cccc(c1C)N)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C15H16N2OS/c1-10-12(3-2-4-13(10)16)15(18)17-7-5-14-11(9-17)6-8-19-14/h2-4,6,8H,5,7,9,16H2,1H3
• InChIKey: QDPAFTQDCDCOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}aniline
• IUPAC Traditional name: 2-methyl-3-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}aniline
• Synonyms: 3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-2-methylaniline

Database IDs

• MDL Number: MFCD09042798
• PubChem SID: 164310327
• PubChem CID: 16770516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.63098
• LogD (pH = 7.4): 2.6329515
• Log P: 2.6329768
• Molar Refractivity: 79.5939 cm^3
• Polarizability: 29.102722 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%