2-amino-N-(6-chloro-3,4-dihydro-2H-1-benzothiopyran-4-yl)pentanamide hydrochloride

• ChemBase ID: 242378
• Molecular Formular: C14H20Cl2N2OS
• Molecular Mass: 335.2924
• Monoisotopic Mass: 334.06733963
• SMILES: c12C(NC(=O)C(N)CCC)CCSc1ccc(c2)Cl.Cl
• Canonical SMILES: CCCC(C(=O)NC1CCSc2c1cc(Cl)cc2)N.Cl
• InChI: InChI=1S/C14H19ClN2OS.ClH/c1-2-3-11(16)14(18)17-12-6-7-19-13-5-4-9(15)8-10(12)13;/h4-5,8,11-12H,2-3,6-7,16H2,1H3,(H,17,18);1H
• InChIKey: LAWCLHJAPCZGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(6-chloro-3,4-dihydro-2H-1-benzothiopyran-4-yl)pentanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(6-chloro-3,4-dihydro-2H-1-benzothiopyran-4-yl)pentanamide hydrochloride
• Synonyms: 2-amino-N-(6-chloro-3,4-dihydro-2H-1-benzothiopyran-4-yl)pentanamide hydrochloride

Database IDs

• MDL Number: MFCD22566042
• PubChem SID: 164298288
• PubChem CID: 71757005

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.156
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.07705972
• LogD (pH = 7.4): 1.5330782
• Log P: 2.606272
• Molar Refractivity: 81.1333 cm^3
• Polarizability: 31.969463 Å^3
• Polar Surface Area: 55.12 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.916

Product Information

• Purity: 95%