3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(thiophen-3-yl)ethyl]propanamide

• ChemBase ID: 216160
• Molecular Formular: C19H19NO4S
• Molecular Mass: 357.42346
• Monoisotopic Mass: 357.10347909
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCc1cscc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCCc1cscc1
• InChI: InChI=1S/C19H19NO4S/c1-12-15-3-2-14(21)10-17(15)24-19(23)16(12)4-5-18(22)20-8-6-13-7-9-25-11-13/h2-3,7,9-11,21H,4-6,8H2,1H3,(H,20,22)
• InChIKey: AKKVOIPOGBMPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(thiophen-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(thiophen-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164272070
• PubChem CID: 8015888

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9516642
• LogD (pH = 7.4): 2.8025763
• Log P: 2.9539447
• Molar Refractivity: 96.2283 cm^3
• Polarizability: 36.826256 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds