2,4-diethyl 3-methyl-5-[(phenoxycarbonyl)amino]thiophene-2,4-dicarboxylate

• ChemBase ID: 255413
• Molecular Formular: C18H19NO6S
• Molecular Mass: 377.41156
• Monoisotopic Mass: 377.09330833
• SMILES: c1(c(c(c(s1)C(=O)OCC)C)C(=O)OCC)NC(=O)Oc1ccccc1
• Canonical SMILES: CCOC(=O)c1c(NC(=O)Oc2ccccc2)sc(c1C)C(=O)OCC
• InChI: InChI=1S/C18H19NO6S/c1-4-23-16(20)13-11(3)14(17(21)24-5-2)26-15(13)19-18(22)25-12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3,(H,19,22)
• InChIKey: PPJVHTOHIZXHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 3-methyl-5-[(phenoxycarbonyl)amino]thiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 3-methyl-5-[(phenoxycarbonyl)amino]thiophene-2,4-dicarboxylate
• Synonyms: diethyl 3-methyl-5-[(phenoxycarbonyl)amino]thiophene-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD01097153
• PubChem SID: 164311323
• PubChem CID: 4684872

CALCULATED PROPERTIES

• Log P: 4.8010745
• Molar Refractivity: 96.961 cm^3
• Polarizability: 36.7233 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 10.855563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8010726
• LogD (pH = 7.4): 4.80093

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.977

Product Information

• Purity: 95%