propan-2-yl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate

• ChemBase ID: 26344
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: c1(c(sc(c1C)C(=O)N)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)sc(c1C)C(=O)N)C
• InChI: InChI=1S/C10H14N2O3S/c1-4(2)15-10(14)6-5(3)7(8(11)13)16-9(6)12/h4H,12H2,1-3H3,(H2,11,13)
• InChIKey: WTYUAPWNBROVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-5-(aminocarbonyl)-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01922018
• PubChem SID: 160989651
• PubChem CID: 602886

CALCULATED PROPERTIES

• Acid pKa: 14.36569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.014119
• LogD (pH = 7.4): 2.014119
• Log P: 2.014119
• Molar Refractivity: 62.1205 cm^3
• Polarizability: 22.961061 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false