2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one

C17H12ClF3N2OS — CID 136968750

IUPAC2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCCSc1cc(Cl)ccc1-c1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1
InChIInChI=1S/C17H12ClF3N2OS/c1-2-25-14-8-10(18)4-6-12(14)15-22-13-7-9(17(19,20)21)3-5-11(13)16(24)23-15/h3-8H,2H2,1H3,(H,22,23,24)
InChIKeyNCMWWZDHOCMDQV-UHFFFAOYSA-N
MW384.81 g/mol
LogP5.37
Rot. Bonds3

About 2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one

2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 136968750) has the molecular formula C17H12ClF3N2OS and a molecular weight of 384.81 g/mol. Its IUPAC name is 2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID136968750
Molecular FormulaC17H12ClF3N2OS
Molecular Weight384.81 g/mol
Exact Mass384.03
IUPAC Name2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCCSc1cc(Cl)ccc1-c1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1
InChIInChI=1S/C17H12ClF3N2OS/c1-2-25-14-8-10(18)4-6-12(14)15-22-13-7-9(17(19,20)21)3-5-11(13)16(24)23-15/h3-8H,2H2,1H3,(H,22,23,24)
InChIKeyNCMWWZDHOCMDQV-UHFFFAOYSA-N
XLogP5.37
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.81
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137233002
2-[5-chloro-2-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 168550858
2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900817
2-chloro-9-methyl-6-(trifluoromethyl)acridine
CID 146170270
2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine
CID 162567751
6,7-difluoro-2-(2-methylsulfanylphenyl)-3H-quinazolin-4-one
CID 163404507
7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136786648
[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate
CID 91589618
3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one
CID 117264348
methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium
CID 135753613
[(1S)-1-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethyl]-pentylazanium
CID 135622591
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 136968750) is 2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one is CCSc1cc(Cl)ccc1-c1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1.
What is the InChIKey of 2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is NCMWWZDHOCMDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2OS/c1-2-25-14-8-10(18)4-6-12(14)15-22-13-7-9(17(19,20)21)3-5-11(13)16(24)23-15/h3-8H,2H2,1H3,(H,22,23,24).
What are the key properties of 2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 384.81 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 136968750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).