2-amino-N-(furan-2-ylmethyl)thiophene-3-carboxamide

• ChemBase ID: 26748
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(c(scc1)N)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1ccsc1N)NCc1ccco1
• InChI: InChI=1S/C10H10N2O2S/c11-9-8(3-5-15-9)10(13)12-6-7-2-1-4-14-7/h1-5H,6,11H2,(H,12,13)
• InChIKey: JSQOJQNTLSMBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(furan-2-ylmethyl)thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-(furan-2-ylmethyl)thiophene-3-carboxamide
• Synonyms: 2-Amino-N-(2-furylmethyl)thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03944472
• PubChem SID: 160990055
• PubChem CID: 4512124

CALCULATED PROPERTIES

• Acid pKa: 15.304625
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5997912
• LogD (pH = 7.4): 1.5997939
• Log P: 1.5997939
• Molar Refractivity: 58.0027 cm^3
• Polarizability: 21.327433 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false