methyl 3-{5-[3-(6-nitro-2H-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-1-yl]furan-2-yl}thiophene-2-carboxylate

• ChemBase ID: 86001
• Molecular Formular: C20H13NO8S
• Molecular Mass: 427.38412
• Monoisotopic Mass: 427.03618738
• SMILES: [N+](=O)(c1cc2c(cc1C(=O)/C=C\c1ccc(c3c(C(=O)OC)scc3)o1)OCO2)[O-]
• Canonical SMILES: COC(=O)c1sccc1c1ccc(o1)/C=C\C(=O)c1cc2OCOc2cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H13NO8S/c1-26-20(23)19-12(6-7-30-19)16-5-3-11(29-16)2-4-15(22)13-8-17-18(28-10-27-17)9-14(13)21(24)25/h2-9H,10H2,1H3
• InChIKey: GCQOENCDHMOHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{5-[3-(6-nitro-2H-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-1-yl]furan-2-yl}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-{5-[3-(6-nitro-2H-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-1-yl]furan-2-yl}thiophene-2-carboxylate
• Synonyms: methyl 3-{5-[3-(6-nitro-1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-furyl}thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00663313
• PubChem SID: 162073117
• PubChem CID: 71299522

CALCULATED PROPERTIES

• Acid pKa: 13.709687
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9973745
• LogD (pH = 7.4): 3.9973743
• Log P: 3.9973745
• Molar Refractivity: 106.2884 cm^3
• Polarizability: 40.707478 Å^3
• Polar Surface Area: 120.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true