methyl 3-(3-chloropropanamido)thiophene-2-carboxylate

• ChemBase ID: 28236
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: c1(c(NC(=O)CCCl)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1NC(=O)CCCl
• InChI: InChI=1S/C9H10ClNO3S/c1-14-9(13)8-6(3-5-15-8)11-7(12)2-4-10/h3,5H,2,4H2,1H3,(H,11,12)
• InChIKey: SXDNZRIBUBUMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-chloropropanamido)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(3-chloropropanamido)thiophene-2-carboxylate
• Synonyms: Methyl 3-[(3-chloropropanoyl)amino]thiophene-2-carboxylate; methyl 3-[(3-chloropropanoyl)amino]-2-thiophenecarboxylate

Database IDs

• CAS Number: 549478-39-9
• MDL Number: MFCD01340734
• PubChem SID: 160991543
• PubChem CID: 4527142

CALCULATED PROPERTIES

• Acid pKa: 11.750936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5516708
• LogD (pH = 7.4): 2.5516527
• Log P: 2.551671
• Molar Refractivity: 59.2888 cm^3
• Polarizability: 22.145632 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false