3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile

C17H10ClFN2OS — CID 169299375

IUPAC3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile
SMILESCSc1ccc(C#N)cc1-c1cc(=O)c2c(F)cc(Cl)cc2[nH]1
InChIInChI=1S/C17H10ClFN2OS/c1-23-16-3-2-9(8-20)4-11(16)13-7-15(22)17-12(19)5-10(18)6-14(17)21-13/h2-7H,1H3,(H,21,22)
InChIKeyHMQCNIMNQDVADN-UHFFFAOYSA-N
MW344.80 g/mol
LogP4.58
Rot. Bonds2

About 3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile

3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile (PubChem CID 169299375) has the molecular formula C17H10ClFN2OS and a molecular weight of 344.80 g/mol. Its IUPAC name is 3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile
PubChem CID169299375
Molecular FormulaC17H10ClFN2OS
Molecular Weight344.80 g/mol
Exact Mass344.02
IUPAC Name3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile
SMILESCSc1ccc(C#N)cc1-c1cc(=O)c2c(F)cc(Cl)cc2[nH]1
InChIInChI=1S/C17H10ClFN2OS/c1-23-16-3-2-9(8-20)4-11(16)13-7-15(22)17-12(19)5-10(18)6-14(17)21-13/h2-7H,1H3,(H,21,22)
InChIKeyHMQCNIMNQDVADN-UHFFFAOYSA-N
XLogP4.58
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile
CID 164916772
4-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-5-methylpyridine-2-carbonitrile
CID 177106956
4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile
CID 164916746
3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-(2-methylpropylsulfonyl)benzonitrile
CID 169299387
4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile
CID 164916728
4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile
CID 164916750
4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile
CID 164916800
5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide
CID 164916805
5-chloro-4-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)pyridine-2-carbonitrile
CID 167456031
3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile
CID 169299363
4-chloro-3-(5,7-difluoro-6-morpholin-4-yl-4-oxo-1H-quinolin-2-yl)benzonitrile
CID 164916884
2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile
CID 169256867

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile?
The IUPAC name of 3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile (CID 169299375) is 3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile.
What is the SMILES notation for 3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile?
The canonical SMILES for 3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile is CSc1ccc(C#N)cc1-c1cc(=O)c2c(F)cc(Cl)cc2[nH]1.
What is the InChIKey of 3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile?
The InChIKey is HMQCNIMNQDVADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2OS/c1-23-16-3-2-9(8-20)4-11(16)13-7-15(22)17-12(19)5-10(18)6-14(17)21-13/h2-7H,1H3,(H,21,22).
What are the key properties of 3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile?
3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile has a molecular weight of 344.80 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile is sourced from PubChem (CID 169299375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).