2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone

C10H9N3OS — CID 8898396

IUPAC2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1ncccn1)c1ccc[nH]1
InChIInChI=1S/C10H9N3OS/c14-9(8-3-1-4-11-8)7-15-10-12-5-2-6-13-10/h1-6,11H,7H2
InChIKeyDAMCQTOGKJKEPV-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.78
Rot. Bonds4

About 2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone

2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 8898396) has the molecular formula C10H9N3OS and a molecular weight of 219.27 g/mol. Its IUPAC name is 2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone
PubChem CID8898396
Molecular FormulaC10H9N3OS
Molecular Weight219.27 g/mol
Exact Mass219.05
IUPAC Name2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1ncccn1)c1ccc[nH]1
InChIInChI=1S/C10H9N3OS/c14-9(8-3-1-4-11-8)7-15-10-12-5-2-6-13-10/h1-6,11H,7H2
InChIKeyDAMCQTOGKJKEPV-UHFFFAOYSA-N
XLogP1.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone (CID 8898396) is 2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone is O=C(CSc1ncccn1)c1ccc[nH]1.
What is the InChIKey of 2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is DAMCQTOGKJKEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS/c14-9(8-3-1-4-11-8)7-15-10-12-5-2-6-13-10/h1-6,11H,7H2.
What are the key properties of 2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone?
2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 219.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-ylsulfanyl-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 8898396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).