2-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine

C15H12ClNS — CID 143895726

IUPAC2-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine
SMILESClc1cc(-c2cccs2)cc(C2=CCCC=C2)n1
InChIInChI=1S/C15H12ClNS/c16-15-10-12(14-7-4-8-18-14)9-13(17-15)11-5-2-1-3-6-11/h2,4-10H,1,3H2
InChIKeyDTNABCGWXCOLBA-UHFFFAOYSA-N
MW273.79 g/mol
LogP5.20
Rot. Bonds2

About 2-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine

2-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine (PubChem CID 143895726) has the molecular formula C15H12ClNS and a molecular weight of 273.79 g/mol. Its IUPAC name is 2-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine.

Molecular Properties

Compound Name2-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine
PubChem CID143895726
Molecular FormulaC15H12ClNS
Molecular Weight273.79 g/mol
Exact Mass273.04
IUPAC Name2-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine
SMILESClc1cc(-c2cccs2)cc(C2=CCCC=C2)n1
InChIInChI=1S/C15H12ClNS/c16-15-10-12(14-7-4-8-18-14)9-13(17-15)11-5-2-1-3-6-11/h2,4-10H,1,3H2
InChIKeyDTNABCGWXCOLBA-UHFFFAOYSA-N
XLogP5.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.79
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine?
The IUPAC name of 2-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine (CID 143895726) is 2-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine.
What is the SMILES notation for 2-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine?
The canonical SMILES for 2-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine is Clc1cc(-c2cccs2)cc(C2=CCCC=C2)n1.
What is the InChIKey of 2-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine?
The InChIKey is DTNABCGWXCOLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNS/c16-15-10-12(14-7-4-8-18-14)9-13(17-15)11-5-2-1-3-6-11/h2,4-10H,1,3H2.
What are the key properties of 2-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine?
2-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine has a molecular weight of 273.79 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-cyclohexa-1,5-dien-1-yl-4-thiophen-2-ylpyridine is sourced from PubChem (CID 143895726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).