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

• ChemBase ID: 77122
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: N1(CCc2c(C1)sc(c2C(=O)OCC)N)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O4S/c1-5-20-13(18)11-9-6-7-17(8-10(9)22-12(11)16)14(19)21-15(2,3)4/h5-8,16H2,1-4H3
• InChIKey: XSXVOVXVHBSSSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl 3-ethyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• IUPAC Traditional name: 6-tert-butyl 3-ethyl 2-amino-4H,5H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• Synonyms: 6-(tert-butyl) 3-ethyl 2-amino-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate; Ethyl 2-amino-6-tertbutoxycarbonyl-4,5,6,7-tetrahydrothieno[2.3-c]pyridine-3-carboxylate; Ethyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate, N-BOC protected 95%; 6-tert-butyl 3-ethyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate

Database IDs

• CAS Number: 193537-14-3
• MDL Number: MFCD05664039
• PubChem SID: 162041996
• PubChem CID: 2794740

CALCULATED PROPERTIES

• Acid pKa: 17.46951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1149125
• LogD (pH = 7.4): 3.1149125
• Log P: 3.1149125
• Molar Refractivity: 85.1348 cm^3
• Polarizability: 32.385387 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C; 153-154°C
• Hydrophobicity(logP): 3.905

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%