3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one

C23H19ClFN3OS — CID 118042786

IUPAC3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Nn1cnc2c(-c3ccc(F)cc3)cc(C)cc2c1=O
InChIInChI=1S/C23H19ClFN3OS/c1-3-30-21-9-6-16(24)12-20(21)27-28-13-26-22-18(15-4-7-17(25)8-5-15)10-14(2)11-19(22)23(28)29/h4-13,27H,3H2,1-2H3
InChIKeyUOJNWJONVGODTP-UHFFFAOYSA-N
MW439.94 g/mol
LogP6.15
Rot. Bonds5

About 3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one

3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one (PubChem CID 118042786) has the molecular formula C23H19ClFN3OS and a molecular weight of 439.94 g/mol. Its IUPAC name is 3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one
PubChem CID118042786
Molecular FormulaC23H19ClFN3OS
Molecular Weight439.94 g/mol
Exact Mass439.09
IUPAC Name3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Nn1cnc2c(-c3ccc(F)cc3)cc(C)cc2c1=O
InChIInChI=1S/C23H19ClFN3OS/c1-3-30-21-9-6-16(24)12-20(21)27-28-13-26-22-18(15-4-7-17(25)8-5-15)10-14(2)11-19(22)23(28)29/h4-13,27H,3H2,1-2H3
InChIKeyUOJNWJONVGODTP-UHFFFAOYSA-N
XLogP6.15
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one (CID 118042786) is 3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one is CCSc1ccc(Cl)cc1Nn1cnc2c(-c3ccc(F)cc3)cc(C)cc2c1=O.
What is the InChIKey of 3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one?
The InChIKey is UOJNWJONVGODTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3OS/c1-3-30-21-9-6-16(24)12-20(21)27-28-13-26-22-18(15-4-7-17(25)8-5-15)10-14(2)11-19(22)23(28)29/h4-13,27H,3H2,1-2H3.
What are the key properties of 3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one?
3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one has a molecular weight of 439.94 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-ethylsulfanylanilino)-8-(4-fluorophenyl)-6-methylquinazolin-4-one is sourced from PubChem (CID 118042786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).