3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one

C17H14N2O3S — CID 975450

IUPAC3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one
SMILESCc1cc(C)nc(SCC(=O)c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C17H14N2O3S/c1-10-7-11(2)19-17(18-10)23-9-14(20)13-8-12-5-3-4-6-15(12)22-16(13)21/h3-8H,9H2,1-2H3
InChIKeyHXEUQGOKNYEZTG-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.17
Rot. Bonds4

About 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one

3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one (PubChem CID 975450) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one
PubChem CID975450
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one
SMILESCc1cc(C)nc(SCC(=O)c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C17H14N2O3S/c1-10-7-11(2)19-17(18-10)23-9-14(20)13-8-12-5-3-4-6-15(12)22-16(13)21/h3-8H,9H2,1-2H3
InChIKeyHXEUQGOKNYEZTG-UHFFFAOYSA-N
XLogP3.17
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one?
The IUPAC name of 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one (CID 975450) is 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one.
What is the SMILES notation for 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one?
The canonical SMILES for 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one is Cc1cc(C)nc(SCC(=O)c2cc3ccccc3oc2=O)n1.
What is the InChIKey of 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one?
The InChIKey is HXEUQGOKNYEZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-10-7-11(2)19-17(18-10)23-9-14(20)13-8-12-5-3-4-6-15(12)22-16(13)21/h3-8H,9H2,1-2H3.
What are the key properties of 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one?
3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one has a molecular weight of 326.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]chromen-2-one is sourced from PubChem (CID 975450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).