2,4-diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate

• ChemBase ID: 232726
• Molecular Formular: C15H24N2O4S
• Molecular Mass: 328.42706
• Monoisotopic Mass: 328.14567826
• SMILES: c1(c(c(sc1C(=O)OCC)N)C(=O)OCC)CNC(C)(C)C
• Canonical SMILES: CCOC(=O)c1sc(c(c1CNC(C)(C)C)C(=O)OCC)N
• InChI: InChI=1S/C15H24N2O4S/c1-6-20-13(18)10-9(8-17-15(3,4)5)11(22-12(10)16)14(19)21-7-2/h17H,6-8,16H2,1-5H3
• InChIKey: RDKPGRITPXZEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate
• Synonyms: diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD04623512
• PubChem SID: 164288636
• PubChem CID: 2398073

CALCULATED PROPERTIES

• Acid pKa: 15.800545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.279708
• LogD (pH = 7.4): 2.8834393
• Log P: 3.2060754
• Molar Refractivity: 87.4096 cm^3
• Polarizability: 33.466625 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.636

Product Information

• Purity: 95%