2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C20H14ClF3N2S3 — CID 126478060

IUPAC2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCCSCc1ccc(Cl)cc1
InChIInChI=1S/C20H14ClF3N2S3/c21-14-5-3-13(4-6-14)12-27-8-9-29-19-15(11-25)16(20(22,23)24)10-17(26-19)18-2-1-7-28-18/h1-7,10H,8-9,12H2
InChIKeyIAPSLXSSURRWMH-UHFFFAOYSA-N
MW470.99 g/mol
LogP7.38
Rot. Bonds7

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

2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 126478060) has the molecular formula C20H14ClF3N2S3 and a molecular weight of 470.99 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID126478060
Molecular FormulaC20H14ClF3N2S3
Molecular Weight470.99 g/mol
Exact Mass470.00
IUPAC Name2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCCSCc1ccc(Cl)cc1
InChIInChI=1S/C20H14ClF3N2S3/c21-14-5-3-13(4-6-14)12-27-8-9-29-19-15(11-25)16(20(22,23)24)10-17(26-19)18-2-1-7-28-18/h1-7,10H,8-9,12H2
InChIKeyIAPSLXSSURRWMH-UHFFFAOYSA-N
XLogP7.38
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.99
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4196410
6-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4287537
2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 7484723
6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4582441
2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 4022523
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 24649710
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 1002420
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 1301831
2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 51468341
2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 15325355
N-butan-2-yl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 43032379
4-chloro-N-[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]benzamide
CID 2746781

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 126478060) is 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCCSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is IAPSLXSSURRWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2S3/c21-14-5-3-13(4-6-14)12-27-8-9-29-19-15(11-25)16(20(22,23)24)10-17(26-19)18-2-1-7-28-18/h1-7,10H,8-9,12H2.
What are the key properties of 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 470.99 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 126478060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).