4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate

• ChemBase ID: 181111
• Molecular Formular: C19H21NO5S
• Molecular Mass: 375.43874
• Monoisotopic Mass: 375.11404378
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)C)CCSC)cc3)CCC2
• Canonical SMILES: CSCCC(C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)NC(=O)C
• InChI: InChI=1S/C19H21NO5S/c1-11(21)20-16(8-9-26-2)19(23)24-12-6-7-14-13-4-3-5-15(13)18(22)25-17(14)10-12/h6-7,10,16H,3-5,8-9H2,1-2H3,(H,20,21)
• InChIKey: NGLFVZIYVUHVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164237021
• PubChem CID: 5158669

CALCULATED PROPERTIES

• Acid pKa: 11.850329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1813176
• LogD (pH = 7.4): 2.1813042
• Log P: 2.1813178
• Molar Refractivity: 98.505 cm^3
• Polarizability: 38.432724 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds