propyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

• ChemBase ID: 26292
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: c1(c(sc2c1CCC2)N)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C11H15NO2S/c1-2-6-14-11(13)9-7-4-3-5-8(7)15-10(9)12/h2-6,12H2,1H3
• InChIKey: CYWIEOWOBJPEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• IUPAC Traditional name: propyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• Synonyms: Propyl 2-amino-5,6-dihydro-4H-cyclopenta-[b]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01114973
• PubChem SID: 160989599
• PubChem CID: 1714051

CALCULATED PROPERTIES

• Acid pKa: 18.613739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.76369
• LogD (pH = 7.4): 3.76369
• Log P: 3.76369
• Molar Refractivity: 61.1413 cm^3
• Polarizability: 22.89979 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false