3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine

C14H12ClNS — CID 118527666

IUPAC3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine
SMILESCC#Cc1cncc(-c2cc(Cl)c(CC)s2)c1
InChIInChI=1S/C14H12ClNS/c1-3-5-10-6-11(9-16-8-10)14-7-12(15)13(4-2)17-14/h6-9H,4H2,1-2H3
InChIKeyWUBNGVDPRPDOQC-UHFFFAOYSA-N
MW261.78 g/mol
LogP4.40
Rot. Bonds2

About 3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine

3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine (PubChem CID 118527666) has the molecular formula C14H12ClNS and a molecular weight of 261.78 g/mol. Its IUPAC name is 3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine.

Molecular Properties

Compound Name3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine
PubChem CID118527666
Molecular FormulaC14H12ClNS
Molecular Weight261.78 g/mol
Exact Mass261.04
IUPAC Name3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine
SMILESCC#Cc1cncc(-c2cc(Cl)c(CC)s2)c1
InChIInChI=1S/C14H12ClNS/c1-3-5-10-6-11(9-16-8-10)14-7-12(15)13(4-2)17-14/h6-9H,4H2,1-2H3
InChIKeyWUBNGVDPRPDOQC-UHFFFAOYSA-N
XLogP4.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.78
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine?
The IUPAC name of 3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine (CID 118527666) is 3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine.
What is the SMILES notation for 3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine?
The canonical SMILES for 3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine is CC#Cc1cncc(-c2cc(Cl)c(CC)s2)c1.
What is the InChIKey of 3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine?
The InChIKey is WUBNGVDPRPDOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNS/c1-3-5-10-6-11(9-16-8-10)14-7-12(15)13(4-2)17-14/h6-9H,4H2,1-2H3.
What are the key properties of 3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine?
3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine has a molecular weight of 261.78 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-ethylthiophen-2-yl)-5-prop-1-ynylpyridine is sourced from PubChem (CID 118527666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).