1,3-diethyl 2-(thiophen-2-ylmethylidene)propanedioate

• ChemBase ID: 86106
• Molecular Formular: C12H14O4S
• Molecular Mass: 254.30216
• Monoisotopic Mass: 254.06127993
• SMILES: s1c(ccc1)C=C(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=Cc1cccs1)C(=O)OCC
• InChI: InChI=1S/C12H14O4S/c1-3-15-11(13)10(12(14)16-4-2)8-9-6-5-7-17-9/h5-8H,3-4H2,1-2H3
• InChIKey: OUBXLQPLVCNKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(thiophen-2-ylmethylidene)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(thiophen-2-ylmethylidene)propanedioate
• Synonyms: diethyl 2-(2-thienylmethylidene)malonate

Database IDs

• MDL Number: MFCD00115066
• PubChem SID: 162073222
• PubChem CID: 34880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1082814
• LogD (pH = 7.4): 3.1082814
• Log P: 3.1082814
• Molar Refractivity: 65.0595 cm^3
• Polarizability: 25.133211 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true