2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

C21H16F3N3OS — CID 43811391

IUPAC2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2cc(C#N)c(SCC(=O)Nc3ccccc3C(F)(F)F)nc2cc1C
InChIInChI=1S/C21H16F3N3OS/c1-12-7-14-9-15(10-25)20(27-18(14)8-13(12)2)29-11-19(28)26-17-6-4-3-5-16(17)21(22,23)24/h3-9H,11H2,1-2H3,(H,26,28)
InChIKeyJDCIXMMIAHGCQJ-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.47
Rot. Bonds4

About 2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 43811391) has the molecular formula C21H16F3N3OS and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID43811391
Molecular FormulaC21H16F3N3OS
Molecular Weight415.44 g/mol
Exact Mass415.10
IUPAC Name2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2cc(C#N)c(SCC(=O)Nc3ccccc3C(F)(F)F)nc2cc1C
InChIInChI=1S/C21H16F3N3OS/c1-12-7-14-9-15(10-25)20(27-18(14)8-13(12)2)29-11-19(28)26-17-6-4-3-5-16(17)21(22,23)24/h3-9H,11H2,1-2H3,(H,26,28)
InChIKeyJDCIXMMIAHGCQJ-UHFFFAOYSA-N
XLogP5.47
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide
CID 43811398
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24630975
N-(1,3-benzothiazol-2-yl)-2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 43811388
2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 1151269
2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 43811402
N-(2-chlorophenyl)-2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetamide
CID 1076923
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 865131
2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 1450256
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile
CID 43812425
N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide
CID 43812152
2-(3-ethyl-8-methylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3207972
2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3128543

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 43811391) is 2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1cc2cc(C#N)c(SCC(=O)Nc3ccccc3C(F)(F)F)nc2cc1C.
What is the InChIKey of 2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JDCIXMMIAHGCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c1-12-7-14-9-15(10-25)20(27-18(14)8-13(12)2)29-11-19(28)26-17-6-4-3-5-16(17)21(22,23)24/h3-9H,11H2,1-2H3,(H,26,28).
What are the key properties of 2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 415.44 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 43811391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).