propyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate

• ChemBase ID: 26274
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: c1(c(sc(c1C)C(=O)N)N)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)sc(c1C)C(=O)N
• InChI: InChI=1S/C10H14N2O3S/c1-3-4-15-10(14)6-5(2)7(8(11)13)16-9(6)12/h3-4,12H2,1-2H3,(H2,11,13)
• InChIKey: IOHDSTJMBNLWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: propyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
• Synonyms: Propyl 2-amino-5-(aminocarbonyl)-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02056553
• PubChem SID: 160989581
• PubChem CID: 602884

CALCULATED PROPERTIES

• Acid pKa: 14.36694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1200662
• LogD (pH = 7.4): 2.1200662
• Log P: 2.1200662
• Molar Refractivity: 62.2257 cm^3
• Polarizability: 22.961052 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false