3-amino-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one

• ChemBase ID: 266384
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: N1(C(=O)CCN)Cc2c(scc2)CC1
• Canonical SMILES: NCCC(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C10H14N2OS/c11-4-1-10(13)12-5-2-9-8(7-12)3-6-14-9/h3,6H,1-2,4-5,7,11H2
• InChIKey: WVMAXPGOSKVCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• IUPAC Traditional name: 3-amino-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• Synonyms: 3-amino-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one

Database IDs

• MDL Number: MFCD09938104
• PubChem SID: 164322294
• PubChem CID: 24699209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5268607
• LogD (pH = 7.4): -1.304119
• Log P: 0.4071897
• Molar Refractivity: 57.2409 cm^3
• Polarizability: 22.040195 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.265

Product Information

• Purity: 95%