(2S)-2-[4-(5-iodothiophene-2-carbonyl)phenyl]propanoic acid

• ChemBase ID: 3402
• Molecular Formular: C14H11IO3S
• Molecular Mass: 386.20481
• Monoisotopic Mass: 385.94736321
• SMILES: s1c(ccc1I)C(=O)c1ccc(cc1)[C@H](C)C(=O)O
• Canonical SMILES: OC(=O)[C@H](c1ccc(cc1)C(=O)c1ccc(s1)I)C
• InChI: InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1
• InChIKey: UIZPHGUBGPJBAR-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-(5-iodothiophene-2-carbonyl)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-[4-(5-iodothiophene-2-carbonyl)phenyl]propanoic acid
• Synonyms: P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid

Database IDs

• PubChem SID: 46506601; 160966842
• PubChem CID: 447834

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8027313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9215977
• LogD (pH = 7.4): 1.3600291
• Log P: 4.6211553
• Molar Refractivity: 81.9279 cm^3
• Polarizability: 31.956713 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.11
• LOG S: -5.02
• Solubility (Water): 3.68e-03 g/l

DETAILS

DrugBank - DB03752

Drug information: experimental