4-hydroxy-6-methyl-3-{7-[4-(propan-2-yl)phenyl]-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl}-2H-pyran-2-one

• ChemBase ID: 185005
• Molecular Formular: C20H23NO3S
• Molecular Mass: 357.46652
• Monoisotopic Mass: 357.1398646
• SMILES: c1(c(=O)oc(cc1O)C)C1=NCCSC(C1)c1ccc(cc1)C(C)C
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C1=NCCSC(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H23NO3S/c1-12(2)14-4-6-15(7-5-14)18-11-16(21-8-9-25-18)19-17(22)10-13(3)24-20(19)23/h4-7,10,12,18,22H,8-9,11H2,1-3H3
• InChIKey: OTNIHYCQZPHTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-methyl-3-{7-[4-(propan-2-yl)phenyl]-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl}-2H-pyran-2-one
• IUPAC Traditional name: 4-hydroxy-3-[7-(4-isopropylphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one

Database IDs

• PubChem SID: 164240915
• PubChem CID: 5929799

CALCULATED PROPERTIES

• Acid pKa: 7.4786944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2109585
• LogD (pH = 7.4): 3.9897947
• Log P: 4.254692
• Molar Refractivity: 104.2243 cm^3
• Polarizability: 39.263447 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds