2,4-dimethyl 5-(3-chloropropanamido)-3-methylthiophene-2,4-dicarboxylate

• ChemBase ID: 253185
• Molecular Formular: C12H14ClNO5S
• Molecular Mass: 319.76126
• Monoisotopic Mass: 319.02812123
• SMILES: c1(c(c(c(s1)C(=O)OC)C)C(=O)OC)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)OC
• InChI: InChI=1S/C12H14ClNO5S/c1-6-8(11(16)18-2)10(14-7(15)4-5-13)20-9(6)12(17)19-3/h4-5H2,1-3H3,(H,14,15)
• InChIKey: VEQUKVQGKYHUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 5-(3-chloropropanamido)-3-methylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 5-(3-chloropropanamido)-3-methylthiophene-2,4-dicarboxylate
• Synonyms: dimethyl 5-[(3-chloropropanoyl)amino]-3-methylthiophene-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD01834983
• PubChem SID: 164309095
• PubChem CID: 1714033

CALCULATED PROPERTIES

• Acid pKa: 9.914807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2345495
• LogD (pH = 7.4): 3.2333062
• Log P: 3.2345655
• Molar Refractivity: 75.5152 cm^3
• Polarizability: 28.434856 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.523

Product Information

• Purity: 95%