3-[3-(pyrrolidine-1-sulfonyl)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 232609
• Molecular Formular: C18H17N3O3S2
• Molecular Mass: 387.47588
• Monoisotopic Mass: 387.07113342
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1cc(S(=O)(=O)N2CCCC2)ccc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1c1cccc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H17N3O3S2/c22-17-15-8-1-2-9-16(15)19-18(25)21(17)13-6-5-7-14(12-13)26(23,24)20-10-3-4-11-20/h1-2,5-9,12H,3-4,10-11H2,(H,19,25)
• InChIKey: GIHSZHCNERHCKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyrrolidine-1-sulfonyl)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[3-(pyrrolidine-1-sulfonyl)phenyl]-2-sulfanylquinazolin-4-one
• Synonyms: 2-mercapto-3-[3-(pyrrolidin-1-ylsulfonyl)phenyl]quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04623496
• PubChem SID: 164288519
• PubChem CID: 2398036

CALCULATED PROPERTIES

• Acid pKa: 5.8849993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9639916
• LogD (pH = 7.4): 2.0988095
• Log P: 3.1011667
• Molar Refractivity: 104.8248 cm^3
• Polarizability: 39.770313 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.646

Product Information

• Purity: 95%