methyl 5-(4-benzamido-3-acetamido-4,5-dihydrothiophen-2-yl)pentanoate

• ChemBase ID: 192733
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: C1(=C(SCC1NC(=O)c1ccccc1)CCCCC(=O)OC)NC(=O)C
• Canonical SMILES: COC(=O)CCCCC1=C(NC(=O)C)C(CS1)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H24N2O4S/c1-13(22)20-18-15(21-19(24)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(23)25-2/h3-5,8-9,15H,6-7,10-12H2,1-2H3,(H,20,22)(H,21,24)
• InChIKey: UBADDDCALAXWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-benzamido-3-acetamido-4,5-dihydrothiophen-2-yl)pentanoate
• IUPAC Traditional name: methyl 5-(4-benzamido-3-acetamido-4,5-dihydrothiophen-2-yl)pentanoate

Database IDs

• PubChem SID: 164248643
• PubChem CID: 3095713

CALCULATED PROPERTIES

• Acid pKa: 13.606687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9825183
• LogD (pH = 7.4): 0.9825184
• Log P: 0.9825187
• Molar Refractivity: 103.4301 cm^3
• Polarizability: 39.36065 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds