N-[3-(furan-2-yl)-3-(4-methoxyphenyl)propyl]thiophene-2-carboxamide

• ChemBase ID: 191900
• Molecular Formular: C19H19NO3S
• Molecular Mass: 341.42406
• Monoisotopic Mass: 341.10856447
• SMILES: c1(C(=O)NCCC(c2occc2)c2ccc(cc2)OC)sccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccco1)CCNC(=O)c1cccs1
• InChI: InChI=1S/C19H19NO3S/c1-22-15-8-6-14(7-9-15)16(17-4-2-12-23-17)10-11-20-19(21)18-5-3-13-24-18/h2-9,12-13,16H,10-11H2,1H3,(H,20,21)
• InChIKey: KURRSNXWGDHQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-3-(4-methoxyphenyl)propyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)-3-(4-methoxyphenyl)propyl]thiophene-2-carboxamide

Database IDs

• PubChem SID: 164247810
• PubChem CID: 3424995

CALCULATED PROPERTIES

• Acid pKa: 14.160119
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6635911
• LogD (pH = 7.4): 3.6635911
• Log P: 3.6635911
• Molar Refractivity: 94.4663 cm^3
• Polarizability: 35.927185 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds