3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione

C13H12N2O2S2 — CID 1481663

IUPAC3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione
SMILESCC(=O)C(Sc1nccc(-c2cccs2)n1)C(C)=O
InChIInChI=1S/C13H12N2O2S2/c1-8(16)12(9(2)17)19-13-14-6-5-10(15-13)11-4-3-7-18-11/h3-7,12H,1-2H3
InChIKeyCFSVRTLJWRVAPW-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.84
Rot. Bonds5

About 3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione

3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione (PubChem CID 1481663) has the molecular formula C13H12N2O2S2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione.

Molecular Properties

Compound Name3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione
PubChem CID1481663
Molecular FormulaC13H12N2O2S2
Molecular Weight292.38 g/mol
Exact Mass292.03
IUPAC Name3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione
SMILESCC(=O)C(Sc1nccc(-c2cccs2)n1)C(C)=O
InChIInChI=1S/C13H12N2O2S2/c1-8(16)12(9(2)17)19-13-14-6-5-10(15-13)11-4-3-7-18-11/h3-7,12H,1-2H3
InChIKeyCFSVRTLJWRVAPW-UHFFFAOYSA-N
XLogP2.84
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione?
The IUPAC name of 3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione (CID 1481663) is 3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione.
What is the SMILES notation for 3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione?
The canonical SMILES for 3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione is CC(=O)C(Sc1nccc(-c2cccs2)n1)C(C)=O.
What is the InChIKey of 3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione?
The InChIKey is CFSVRTLJWRVAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S2/c1-8(16)12(9(2)17)19-13-14-6-5-10(15-13)11-4-3-7-18-11/h3-7,12H,1-2H3.
What are the key properties of 3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione?
3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione has a molecular weight of 292.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione is sourced from PubChem (CID 1481663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).