1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one

C13H12ClNOS — CID 105088928

IUPAC1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one
SMILESO=C(CCc1ccncc1)Cc1ccc(Cl)s1
InChIInChI=1S/C13H12ClNOS/c14-13-4-3-12(17-13)9-11(16)2-1-10-5-7-15-8-6-10/h3-8H,1-2,9H2
InChIKeyMENYXSNBSLLMCL-UHFFFAOYSA-N
MW265.76 g/mol
LogP3.54
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one

1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one (PubChem CID 105088928) has the molecular formula C13H12ClNOS and a molecular weight of 265.76 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one
PubChem CID105088928
Molecular FormulaC13H12ClNOS
Molecular Weight265.76 g/mol
Exact Mass265.03
IUPAC Name1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one
SMILESO=C(CCc1ccncc1)Cc1ccc(Cl)s1
InChIInChI=1S/C13H12ClNOS/c14-13-4-3-12(17-13)9-11(16)2-1-10-5-7-15-8-6-10/h3-8H,1-2,9H2
InChIKeyMENYXSNBSLLMCL-UHFFFAOYSA-N
XLogP3.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.76
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chlorothiophen-2-yl)-N-ethyl-N-(2-pyridin-4-ylethyl)acetamide
CID 110767676
1-(5-chlorothiophen-2-yl)-3-phenylpropan-2-one
CID 62622059
1-(5-chlorothiophen-2-yl)tridecan-2-one
CID 114967561
1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753
4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one
CID 116557955
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one
CID 105128123
4-pyridin-4-yl-1-(2,4,6-trimethylphenyl)butan-2-one
CID 105085803
3-pyridin-4-ylpropanoyl iodide
CID 171810746
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one
CID 105109768
6-phenyl-1-pyridin-4-ylhexan-3-one
CID 105093114
4-phenyl-1-thiophen-2-ylbutan-2-one
CID 61054077
1-(5-chlorothiophen-2-yl)-3-(2-methylpropylsulfanyl)propan-2-one
CID 65138405

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one (CID 105088928) is 1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one is O=C(CCc1ccncc1)Cc1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one?
The InChIKey is MENYXSNBSLLMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNOS/c14-13-4-3-12(17-13)9-11(16)2-1-10-5-7-15-8-6-10/h3-8H,1-2,9H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one?
1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one has a molecular weight of 265.76 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one is sourced from PubChem (CID 105088928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).