ethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 86328
• Molecular Formular: C14H17NO2S
• Molecular Mass: 263.35528
• Monoisotopic Mass: 263.09799979
• SMILES: n1(c(c(cc1C)C(=O)OCC)C)Cc1cccs1
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)Cc1cccs1)C
• InChI: InChI=1S/C14H17NO2S/c1-4-17-14(16)13-8-10(2)15(11(13)3)9-12-6-5-7-18-12/h5-8H,4,9H2,1-3H3
• InChIKey: KSLDTRFESNVYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
• Synonyms: ethyl 2,5-dimethyl-1-(2-thienylmethyl)-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 175276-51-4
• MDL Number: MFCD00204226
• PubChem SID: 162073444
• PubChem CID: 2798477

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.673568
• LogD (pH = 7.4): 3.673568
• Log P: 3.673568
• Molar Refractivity: 74.2893 cm^3
• Polarizability: 27.842371 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true