2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C17H9ClF3N3S2 — CID 4057612

IUPAC2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(Cl)nc1
InChIInChI=1S/C17H9ClF3N3S2/c18-15-4-3-10(8-23-15)9-26-16-11(7-22)12(17(19,20)21)6-13(24-16)14-2-1-5-25-14/h1-6,8H,9H2
InChIKeyUKTAGCWLDAWJDX-UHFFFAOYSA-N
MW411.86 g/mol
LogP6.04
Rot. Bonds4

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

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4057612) has the molecular formula C17H9ClF3N3S2 and a molecular weight of 411.86 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4057612
Molecular FormulaC17H9ClF3N3S2
Molecular Weight411.86 g/mol
Exact Mass410.99
IUPAC Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(Cl)nc1
InChIInChI=1S/C17H9ClF3N3S2/c18-15-4-3-10(8-23-15)9-26-16-11(7-22)12(17(19,20)21)6-13(24-16)14-2-1-5-25-14/h1-6,8H,9H2
InChIKeyUKTAGCWLDAWJDX-UHFFFAOYSA-N
XLogP6.04
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 4057612) is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(Cl)nc1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is UKTAGCWLDAWJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N3S2/c18-15-4-3-10(8-23-15)9-26-16-11(7-22)12(17(19,20)21)6-13(24-16)14-2-1-5-25-14/h1-6,8H,9H2.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 411.86 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4057612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).