2-amino-N-(furan-2-ylmethyl)-5-methyl-4-phenylthiophene-3-carboxamide

• ChemBase ID: 26728
• Molecular Formular: C17H16N2O2S
• Molecular Mass: 312.38614
• Monoisotopic Mass: 312.09324876
• SMILES: c1(c(sc(c1c1ccccc1)C)N)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1c(N)sc(c1c1ccccc1)C)NCc1ccco1
• InChI: InChI=1S/C17H16N2O2S/c1-11-14(12-6-3-2-4-7-12)15(16(18)22-11)17(20)19-10-13-8-5-9-21-13/h2-9H,10,18H2,1H3,(H,19,20)
• InChIKey: JTZVWQORXVTWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(furan-2-ylmethyl)-5-methyl-4-phenylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-(furan-2-ylmethyl)-5-methyl-4-phenylthiophene-3-carboxamide
• Synonyms: 2-Amino-N-(2-furylmethyl)-5-methyl-4-phenylthiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03944399
• PubChem SID: 160990035
• PubChem CID: 4635034

CALCULATED PROPERTIES

• Acid pKa: 15.880521
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.89288
• LogD (pH = 7.4): 3.89288
• Log P: 3.89288
• Molar Refractivity: 88.1952 cm^3
• Polarizability: 33.95689 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false