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

• ChemBase ID: 26334
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: c1(c(sc(c1C)C(=O)N)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)N
• InChI: InChI=1S/C9H12N2O3S/c1-3-14-9(13)5-4(2)6(7(10)12)15-8(5)11/h3,11H2,1-2H3,(H2,10,12)
• InChIKey: KZNNKLUXBNFFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
• Synonyms: ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate; Ethyl 2-amino-5-(aminocarbonyl)-4-methylthiophene-3-carboxylate; 2-Amino-5-carbamoyl-4-methyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 43028-63-3
• MDL Number: MFCD00458467
• PubChem SID: 160989641
• PubChem CID: 602880

CALCULATED PROPERTIES

• Acid pKa: 14.367033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5975437
• LogD (pH = 7.4): 1.5975438
• Log P: 1.5975438
• Molar Refractivity: 57.7017 cm^3
• Polarizability: 21.141699 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.253

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%