(5-{5-[5-(hydroxymethyl)thiophen-2-yl]furan-2-yl}thiophen-2-yl)methanol

• ChemBase ID: 312730
• Molecular Formular: C14H12O3S2
• Molecular Mass: 292.37328
• Monoisotopic Mass: 292.02278624
• SMILES: o1c(ccc1c1ccc(s1)CO)c1ccc(s1)CO
• Canonical SMILES: OCc1ccc(s1)c1ccc(o1)c1ccc(s1)CO
• InChI: InChI=1S/C14H12O3S2/c15-7-9-1-5-13(18-9)11-3-4-12(17-11)14-6-2-10(8-16)19-14/h1-6,15-16H,7-8H2
• InChIKey: KZENBFUSKMWCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{5-[5-(hydroxymethyl)thiophen-2-yl]furan-2-yl}thiophen-2-yl)methanol
• IUPAC Traditional name: (5-{5-[5-(hydroxymethyl)thiophen-2-yl]furan-2-yl}thiophen-2-yl)methanol
• Synonyms: SOS BISMETHANOL; RITA (NSC 652287)

Database IDs

• CAS Number: 213261-59-7

CALCULATED PROPERTIES

• Acid pKa: 13.978049
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5324197
• LogD (pH = 7.4): 2.5324197
• Log P: 2.5324197
• Molar Refractivity: 75.5786 cm^3
• Polarizability: 31.346642 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: p53

Product Information

• Salt Data: Free Base