ethyl 3-aminothieno[2,3-c]pyridine-2-carboxylate

• ChemBase ID: 289764
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: O=C(c1sc2c(c1N)ccnc2)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1N)ccnc2
• InChI: InChI=1S/C10H10N2O2S/c1-2-14-10(13)9-8(11)6-3-4-12-5-7(6)15-9/h3-5H,2,11H2,1H3
• InChIKey: DFIKVPXLHNEQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-aminothieno[2,3-c]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-aminothieno[2,3-c]pyridine-2-carboxylate
• Synonyms: Ethyl 3-aminothieno[2,3-c]pyridine-2-carboxylate

Database IDs

• CAS Number: 78790-83-7
• PubChem SID: 180675295
• PubChem CID: 12866692

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9437748
• LogD (pH = 7.4): 1.9453762
• Log P: 1.9453965
• Molar Refractivity: 58.4996 cm^3
• Polarizability: 23.012815 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%