propyl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

• ChemBase ID: 26422
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: c1(c(c(sc1)N)C(=O)OCCC)c1c(ccc(c1)C)C
• Canonical SMILES: CCCOC(=O)c1c(N)scc1c1cc(C)ccc1C
• InChI: InChI=1S/C16H19NO2S/c1-4-7-19-16(18)14-13(9-20-15(14)17)12-8-10(2)5-6-11(12)3/h5-6,8-9H,4,7,17H2,1-3H3
• InChIKey: TXFVYBONIZNMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: propyl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• Synonyms: Propyl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01993631
• PubChem SID: 160989729
• PubChem CID: 2268697

CALCULATED PROPERTIES

• Acid pKa: 17.593592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.297633
• LogD (pH = 7.4): 5.297633
• Log P: 5.297633
• Molar Refractivity: 83.5406 cm^3
• Polarizability: 32.710197 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false