methyl 2-(2-chloropropanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

• ChemBase ID: 72370
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: c1(c(c2c(s1)CCC2)C(=O)OC)NC(=O)C(Cl)C
• Canonical SMILES: COC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCC2
• InChI: InChI=1S/C12H14ClNO3S/c1-6(13)10(15)14-11-9(12(16)17-2)7-4-3-5-8(7)18-11/h6H,3-5H2,1-2H3,(H,14,15)
• InChIKey: MHKKSWRUFQEVKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloropropanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-chloropropanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• Synonyms: Methyl 2-[(2-chloropropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

Database IDs

• PubChem SID: 162104133
• PubChem CID: 43168027

CALCULATED PROPERTIES

• Acid pKa: 9.98384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0570908
• LogD (pH = 7.4): 4.05603
• Log P: 4.057104
• Molar Refractivity: 71.2784 cm^3
• Polarizability: 26.750643 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT