3-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 240885
• Molecular Formular: C16H12Cl2N2OS
• Molecular Mass: 351.25028
• Monoisotopic Mass: 350.00473937
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H12Cl2N2OS/c17-11-6-5-10(13(18)9-11)7-8-20-15(21)12-3-1-2-4-14(12)19-16(20)22/h1-6,9H,7-8H2,(H,19,22)
• InChIKey: KNJLKTJZUJZPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylquinazolin-4-one
• Synonyms: 3-[2-(2,4-dichlorophenyl)ethyl]-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06363462
• PubChem SID: 164296795
• PubChem CID: 2554478

CALCULATED PROPERTIES

• Acid pKa: 6.1694694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.129823
• LogD (pH = 7.4): 4.2979946
• Log P: 5.2052517
• Molar Refractivity: 94.5321 cm^3
• Polarizability: 35.10004 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.869

Product Information

• Purity: 95%