3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one

C17H12ClF3IN3OS — CID 118043030

IUPAC3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Nn1cnc2c(I)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12ClF3IN3OS/c1-2-27-14-4-3-10(18)7-13(14)24-25-8-23-15-11(16(25)26)5-9(6-12(15)22)17(19,20)21/h3-8,24H,2H2,1H3
InChIKeyABOVPSPAORDAOM-UHFFFAOYSA-N
MW525.72 g/mol
LogP5.66
Rot. Bonds4

About 3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one

3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118043030) has the molecular formula C17H12ClF3IN3OS and a molecular weight of 525.72 g/mol. Its IUPAC name is 3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118043030
Molecular FormulaC17H12ClF3IN3OS
Molecular Weight525.72 g/mol
Exact Mass524.94
IUPAC Name3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Nn1cnc2c(I)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12ClF3IN3OS/c1-2-27-14-4-3-10(18)7-13(14)24-25-8-23-15-11(16(25)26)5-9(6-12(15)22)17(19,20)21/h3-8,24H,2H2,1H3
InChIKeyABOVPSPAORDAOM-UHFFFAOYSA-N
XLogP5.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one (CID 118043030) is 3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one is CCSc1ccc(Cl)cc1Nn1cnc2c(I)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is ABOVPSPAORDAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3IN3OS/c1-2-27-14-4-3-10(18)7-13(14)24-25-8-23-15-11(16(25)26)5-9(6-12(15)22)17(19,20)21/h3-8,24H,2H2,1H3.
What are the key properties of 3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one?
3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 525.72 g/mol, XLogP of 5.66, 4 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-iodo-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118043030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).