ethyl 6-benzyl-2-(2-chloropropanamido)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride

• ChemBase ID: 231380
• Molecular Formular: C20H24Cl2N2O3S
• Molecular Mass: 443.38716
• Monoisotopic Mass: 442.088469
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccccc1)C(=O)OCC)NC(=O)C(Cl)C.Cl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCN(C2)Cc1ccccc1.Cl
• InChI: InChI=1S/C20H23ClN2O3S.ClH/c1-3-26-20(25)17-15-9-10-23(11-14-7-5-4-6-8-14)12-16(15)27-19(17)22-18(24)13(2)21;/h4-8,13H,3,9-12H2,1-2H3,(H,22,24);1H
• InChIKey: PYDHJVOCBJTGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-benzyl-2-(2-chloropropanamido)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 6-benzyl-2-(2-chloropropanamido)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride
• Synonyms: 6-Benzyl-2-(2-chloro-propionylamino)-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester hydrochloride

Database IDs

• MDL Number: MFCD07282615
• PubChem SID: 164287290
• PubChem CID: 16240275

CALCULATED PROPERTIES

• Acid pKa: 9.86769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5583677
• LogD (pH = 7.4): 4.951414
• Log P: 5.1119847
• Molar Refractivity: 109.4567 cm^3
• Polarizability: 41.5193 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.891

Product Information

• Purity: 95%
• Salt Data: HCl