2-[(5-ethyl-4-methylthiophen-2-yl)formamido]acetic acid

• ChemBase ID: 254456
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: c1(sc(c(c1)C)CC)C(=O)NCC(=O)O
• Canonical SMILES: CCc1sc(cc1C)C(=O)NCC(=O)O
• InChI: InChI=1S/C10H13NO3S/c1-3-7-6(2)4-8(15-7)10(14)11-5-9(12)13/h4H,3,5H2,1-2H3,(H,11,14)(H,12,13)
• InChIKey: SVYFGWDSLMBOCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-ethyl-4-methylthiophen-2-yl)formamido]acetic acid
• IUPAC Traditional name: [(5-ethyl-4-methylthiophen-2-yl)formamido]acetic acid
• Synonyms: {[(5-ethyl-4-methylthien-2-yl)carbonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD09802188
• PubChem SID: 164310366
• PubChem CID: 25524508

CALCULATED PROPERTIES

• Acid pKa: 4.2250786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7472973
• LogD (pH = 7.4): -0.9739592
• Log P: 2.0422778
• Molar Refractivity: 57.6291 cm^3
• Polarizability: 21.496368 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.969

Product Information

• Purity: 95%