2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C21H17F3N2O2S3 — CID 51468341

IUPAC2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC[C@@H](O)C[S@](=O)Cc1ccccc1
InChIInChI=1S/C21H17F3N2O2S3/c22-21(23,24)17-9-18(19-7-4-8-29-19)26-20(16(17)10-25)30-11-15(27)13-31(28)12-14-5-2-1-3-6-14/h1-9,15,27H,11-13H2/t15-,31-/m1/s1
InChIKeyWTDHSKFUWXVDGD-LHEBDHONSA-N
MW482.57 g/mol
LogP5.10
Rot. Bonds8

About 2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 51468341) has the molecular formula C21H17F3N2O2S3 and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID51468341
Molecular FormulaC21H17F3N2O2S3
Molecular Weight482.57 g/mol
Exact Mass482.04
IUPAC Name2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC[C@@H](O)C[S@](=O)Cc1ccccc1
InChIInChI=1S/C21H17F3N2O2S3/c22-21(23,24)17-9-18(19-7-4-8-29-19)26-20(16(17)10-25)30-11-15(27)13-31(28)12-14-5-2-1-3-6-14/h1-9,15,27H,11-13H2/t15-,31-/m1/s1
InChIKeyWTDHSKFUWXVDGD-LHEBDHONSA-N
XLogP5.10
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

N-butan-2-yl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 43032379
2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 126478060
2-(2-aminophenyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2726264
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-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3132914
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 1301831
2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 7484723
2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4196410
ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
CID 1282692
(2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide
CID 97292555
6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile
CID 92905899
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 24500982

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 51468341) is 2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC[C@@H](O)C[S@](=O)Cc1ccccc1.
What is the InChIKey of 2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is WTDHSKFUWXVDGD-LHEBDHONSA-N. The full InChI is InChI=1S/C21H17F3N2O2S3/c22-21(23,24)17-9-18(19-7-4-8-29-19)26-20(16(17)10-25)30-11-15(27)13-31(28)12-14-5-2-1-3-6-14/h1-9,15,27H,11-13H2/t15-,31-/m1/s1.
What are the key properties of 2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 482.57 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 51468341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).