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

• ChemBase ID: 268899
• Molecular Formular: C12H18N2OS
• Molecular Mass: 238.34912
• Monoisotopic Mass: 238.11398421
• SMILES: N1(C(=O)C(N)CCC)Cc2c(scc2)CC1
• Canonical SMILES: CCCC(C(=O)N1CCc2c(C1)ccs2)N
• InChI: InChI=1S/C12H18N2OS/c1-2-3-10(13)12(15)14-6-4-11-9(8-14)5-7-16-11/h5,7,10H,2-4,6,8,13H2,1H3
• InChIKey: CXTITQMOQKFTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12105142
• PubChem SID: 164324809
• PubChem CID: 43650000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.97347635
• LogD (pH = 7.4): 0.6390988
• Log P: 1.7060323
• Molar Refractivity: 66.1604 cm^3
• Polarizability: 25.715225 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.412

Product Information

• Purity: 95%