2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H9Cl2F3N2S2 — CID 4196410

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H9Cl2F3N2S2/c19-11-4-3-10(14(20)6-11)9-27-17-12(8-24)13(18(21,22)23)7-15(25-17)16-2-1-5-26-16/h1-7H,9H2
InChIKeyQKHPCAIWCXTCTM-UHFFFAOYSA-N
MW445.32 g/mol
LogP7.30
Rot. Bonds4

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4196410) has the molecular formula C18H9Cl2F3N2S2 and a molecular weight of 445.32 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4196410
Molecular FormulaC18H9Cl2F3N2S2
Molecular Weight445.32 g/mol
Exact Mass443.95
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H9Cl2F3N2S2/c19-11-4-3-10(14(20)6-11)9-27-17-12(8-24)13(18(21,22)23)7-15(25-17)16-2-1-5-26-16/h1-7H,9H2
InChIKeyQKHPCAIWCXTCTM-UHFFFAOYSA-N
XLogP7.30
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.32
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 126478060
3-[(2,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3922873
2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4301963
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 24649710
2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18833286
2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 7484723
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 1301831
2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 15325355
6-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4287537
2-(2-aminophenyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2726264
2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 4022523
N-butan-2-yl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 43032379

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 4196410) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is QKHPCAIWCXTCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F3N2S2/c19-11-4-3-10(14(20)6-11)9-27-17-12(8-24)13(18(21,22)23)7-15(25-17)16-2-1-5-26-16/h1-7H,9H2.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 445.32 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4196410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).