6-tert-butyl 3-ethyl 2-(2-chloropropanamido)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate

• ChemBase ID: 72369
• Molecular Formular: C18H25ClN2O5S
• Molecular Mass: 416.9195
• Monoisotopic Mass: 416.11727059
• SMILES: c1(c(c2c(s1)CN(C(=O)OC(C)(C)C)CC2)C(=O)OCC)NC(=O)C(Cl)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H25ClN2O5S/c1-6-25-16(23)13-11-7-8-21(17(24)26-18(3,4)5)9-12(11)27-15(13)20-14(22)10(2)19/h10H,6-9H2,1-5H3,(H,20,22)
• InChIKey: IYQCOIYSIKDVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl 3-ethyl 2-(2-chloropropanamido)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• IUPAC Traditional name: 6-tert-butyl 3-ethyl 2-(2-chloropropanamido)-4H,5H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• Synonyms: 6-tert-Butyl 3-ethyl 2-[(2-chloropropanoyl)amino]-2-[(2-c-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate

Database IDs

• PubChem SID: 162104304
• PubChem CID: 71300036

CALCULATED PROPERTIES

• Acid pKa: 9.857733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2876387
• LogD (pH = 7.4): 4.286221
• Log P: 4.287657
• Molar Refractivity: 104.5445 cm^3
• Polarizability: 39.88991 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT