methyl 3-(3-chloro-2,2-dimethylpropanamido)thiophene-2-carboxylate

• ChemBase ID: 81734
• Molecular Formular: C11H14ClNO3S
• Molecular Mass: 275.75176
• Monoisotopic Mass: 275.03829199
• SMILES: N(c1c(C(=O)OC)scc1)C(=O)C(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)Nc1ccsc1C(=O)OC)(C)C
• InChI: InChI=1S/C11H14ClNO3S/c1-11(2,6-12)10(15)13-7-4-5-17-8(7)9(14)16-3/h4-5H,6H2,1-3H3,(H,13,15)
• InChIKey: LMCZNLXBELXCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-chloro-2,2-dimethylpropanamido)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(3-chloro-2,2-dimethylpropanamido)thiophene-2-carboxylate
• Synonyms: methyl 3-[(3-chloro-2,2-dimethylpropanoyl)amino]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00793417
• PubChem SID: 162068853
• PubChem CID: 2777691

CALCULATED PROPERTIES

• Acid pKa: 11.584954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6506712
• LogD (pH = 7.4): 3.6506448
• Log P: 3.6506717
• Molar Refractivity: 68.3643 cm^3
• Polarizability: 25.780622 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true