2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H18F3N3OS3 — CID 2942755

IUPAC2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(O)CN1CCSCC1
InChIInChI=1S/C18H18F3N3OS3/c19-18(20,21)14-8-15(16-2-1-5-27-16)23-17(13(14)9-22)28-11-12(25)10-24-3-6-26-7-4-24/h1-2,5,8,12,25H,3-4,6-7,10-11H2
InChIKeyNAQXSOZREVBEGG-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.20
Rot. Bonds6

About 2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2942755) has the molecular formula C18H18F3N3OS3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2942755
Molecular FormulaC18H18F3N3OS3
Molecular Weight445.56 g/mol
Exact Mass445.06
IUPAC Name2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(O)CN1CCSCC1
InChIInChI=1S/C18H18F3N3OS3/c19-18(20,21)14-8-15(16-2-1-5-27-16)23-17(13(14)9-22)28-11-12(25)10-24-3-6-26-7-4-24/h1-2,5,8,12,25H,3-4,6-7,10-11H2
InChIKeyNAQXSOZREVBEGG-UHFFFAOYSA-N
XLogP4.20
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2942755) is 2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(O)CN1CCSCC1.
What is the InChIKey of 2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is NAQXSOZREVBEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS3/c19-18(20,21)14-8-15(16-2-1-5-27-16)23-17(13(14)9-22)28-11-12(25)10-24-3-6-26-7-4-24/h1-2,5,8,12,25H,3-4,6-7,10-11H2.
What are the key properties of 2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 445.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-thiomorpholin-4-ylpropyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2942755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).