1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone

C12H12N2OS — CID 43218718

IUPAC1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone
SMILESCn1ccc(C(=O)CSc2ccccn2)c1
InChIInChI=1S/C12H12N2OS/c1-14-7-5-10(8-14)11(15)9-16-12-4-2-3-6-13-12/h2-8H,9H2,1H3
InChIKeyLCTUJONKEJPSKX-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.40
Rot. Bonds4

About 1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone

1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone (PubChem CID 43218718) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone
PubChem CID43218718
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone
SMILESCn1ccc(C(=O)CSc2ccccn2)c1
InChIInChI=1S/C12H12N2OS/c1-14-7-5-10(8-14)11(15)9-16-12-4-2-3-6-13-12/h2-8H,9H2,1H3
InChIKeyLCTUJONKEJPSKX-UHFFFAOYSA-N
XLogP2.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone
CID 61023628
1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridin-2-ylsulfanylethanone
CID 71898130
2-pyridin-2-ylsulfanyl-1-thiophen-2-ylethanone
CID 3876278
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
N'-acetyl-2-pyridin-2-ylsulfanylacetohydrazide
CID 37063876
N-pyridin-2-yl-2-pyridin-2-ylsulfanylacetamide
CID 687330
1-(2,5-dichlorothiophen-3-yl)-2-pyridin-2-ylsulfanylethanone
CID 2805500
3-(1-methylpyrrol-3-yl)-3-oxopropanal
CID 82467797
1-(2-methoxy-4-methylphenyl)-2-pyridin-2-ylsulfanylethanone
CID 43802368
N-carbamoyl-2-pyridin-2-ylsulfanylacetamide
CID 5147544
1-phenyl-2-pyrazin-2-ylsulfanylethanone
CID 63381108
1-phenyl-2-pyrimidin-4-ylsulfanylethanone
CID 63698362

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone (CID 43218718) is 1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone is Cn1ccc(C(=O)CSc2ccccn2)c1.
What is the InChIKey of 1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone?
The InChIKey is LCTUJONKEJPSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-14-7-5-10(8-14)11(15)9-16-12-4-2-3-6-13-12/h2-8H,9H2,1H3.
What are the key properties of 1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone?
1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone has a molecular weight of 232.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 43218718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).