4-[(3-carbamoylthiophen-2-yl)carbamoyl]butanoic acid

• ChemBase ID: 234835
• Molecular Formular: C10H12N2O4S
• Molecular Mass: 256.27828
• Monoisotopic Mass: 256.05177787
• SMILES: c1(c(C(=O)N)ccs1)NC(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)Nc1sccc1C(=O)N
• InChI: InChI=1S/C10H12N2O4S/c11-9(16)6-4-5-17-10(6)12-7(13)2-1-3-8(14)15/h4-5H,1-3H2,(H2,11,16)(H,12,13)(H,14,15)
• InChIKey: RBJVWQZERADORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-carbamoylthiophen-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(3-carbamoylthiophen-2-yl)carbamoyl]butanoic acid
• Synonyms: 5-{[3-(aminocarbonyl)thien-2-yl]amino}-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD03946373
• PubChem SID: 164290745
• PubChem CID: 2120289

CALCULATED PROPERTIES

• Acid pKa: 4.0146866
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.56792676
• LogD (pH = 7.4): -2.2235785
• Log P: 0.9274658
• Molar Refractivity: 61.7594 cm^3
• Polarizability: 22.964403 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.27

Product Information

• Purity: 95%