3-(9-ethyl-9H-carbazol-3-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230231
• Molecular Formular: C22H17N3OS
• Molecular Mass: 371.45488
• Monoisotopic Mass: 371.10923318
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1cc2c(n(c3c2cccc3)CC)cc1
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C22H17N3OS/c1-2-24-19-10-6-4-7-15(19)17-13-14(11-12-20(17)24)25-21(26)16-8-3-5-9-18(16)23-22(25)27/h3-13H,2H2,1H3,(H,23,27)
• InChIKey: AKGVUCMGUYQKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(9-ethyl-9H-carbazol-3-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(9-ethylcarbazol-3-yl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-(9-Ethyl-9H-carbazol-3-yl)-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03478329
• PubChem SID: 164286141
• PubChem CID: 3748705

CALCULATED PROPERTIES

• Acid pKa: 6.2354255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2725053
• LogD (pH = 7.4): 4.458739
• Log P: 5.3401103
• Molar Refractivity: 112.392 cm^3
• Polarizability: 44.240387 Å^3
• Polar Surface Area: 37.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.152

Product Information

• Purity: 95%