2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide

C11H8ClF3N2OS — CID 3252119

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H8ClF3N2OS/c1-2-3-16-9(18)6-19-10-8(12)4-7(5-17-10)11(13,14)15/h1,4-5H,3,6H2,(H,16,18)
InChIKeyOJIANEQDNHVNPF-UHFFFAOYSA-N
MW308.71 g/mol
LogP2.60
Rot. Bonds4

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide (PubChem CID 3252119) has the molecular formula C11H8ClF3N2OS and a molecular weight of 308.71 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide
PubChem CID3252119
Molecular FormulaC11H8ClF3N2OS
Molecular Weight308.71 g/mol
Exact Mass308.00
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H8ClF3N2OS/c1-2-3-16-9(18)6-19-10-8(12)4-7(5-17-10)11(13,14)15/h1,4-5H,3,6H2,(H,16,18)
InChIKeyOJIANEQDNHVNPF-UHFFFAOYSA-N
XLogP2.60
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 2484296
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2484307
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2484290
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 17433500
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 2388407
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 2484321
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 4965222
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 3300381
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2100490
methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate
CID 4852412
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropan-2-ol
CID 86777244

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide (CID 3252119) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide is C#CCNC(=O)CSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide?
The InChIKey is OJIANEQDNHVNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2OS/c1-2-3-16-9(18)6-19-10-8(12)4-7(5-17-10)11(13,14)15/h1,4-5H,3,6H2,(H,16,18).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide has a molecular weight of 308.71 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 3252119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).