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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Related Compounds

8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one
CID 144834164
8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042973
8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one
CID 118042790
3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 144834248
8-bromo-3-[2-ethylsulfinyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one
CID 144834133
8-bromo-3-(2-ethylsulfinyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one
CID 144834186
3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one
CID 122505218
8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethoxy)quinazolin-4-one
CID 122550379
3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one
CID 122504880
7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one
CID 122519001
6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one
CID 144834145
6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-methylquinazolin-4-one
CID 118043026

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).