2-(thiophen-2-yl)ethyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase ID: 105291
• Molecular Formular: C16H13NO4S
• Molecular Mass: 315.34372
• Monoisotopic Mass: 315.0565289
• SMILES: Oc1ccc(cc1O)/C=C(\C#N)/C(=O)OCCc1cccs1
• Canonical SMILES: N#C/C(=C\c1ccc(c(c1)O)O)/C(=O)OCCc1cccs1
• InChI: InChI=1S/C16H13NO4S/c17-10-12(8-11-3-4-14(18)15(19)9-11)16(20)21-6-5-13-2-1-7-22-13/h1-4,7-9,18-19H,5-6H2
• InChIKey: KCGLTUBCAGZLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)ethyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: 2-(thiophen-2-yl)ethyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate
• Synonyms: 2-(1-THIENYL)ETHYL-3,4-DIHYDROXYBENZYLIDENE-CYANOACETATE

Database IDs

• CAS Number: 132465-10-2
• PubChem SID: 162092007
• PubChem CID: 6069552

CALCULATED PROPERTIES

• Acid pKa: 8.413235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.645531
• LogD (pH = 7.4): 3.6061332
• Log P: 3.6460574
• Molar Refractivity: 83.2123 cm^3
• Polarizability: 31.314474 Å^3
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02159669

Purity: 99%
Inhibits 12-lipoxygenase.