7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde

C17H14N2O3S — CID 142661885

IUPAC7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde
SMILESCOc1cc(OC)nc(Sc2ccc3cccc(C=O)c3c2)n1
InChIInChI=1S/C17H14N2O3S/c1-21-15-9-16(22-2)19-17(18-15)23-13-7-6-11-4-3-5-12(10-20)14(11)8-13/h3-10H,1-2H3
InChIKeyJYHSOAZVGBMMTJ-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.61
Rot. Bonds5

About 7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde

7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde (PubChem CID 142661885) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde
PubChem CID142661885
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde
SMILESCOc1cc(OC)nc(Sc2ccc3cccc(C=O)c3c2)n1
InChIInChI=1S/C17H14N2O3S/c1-21-15-9-16(22-2)19-17(18-15)23-13-7-6-11-4-3-5-12(10-20)14(11)8-13/h3-10H,1-2H3
InChIKeyJYHSOAZVGBMMTJ-UHFFFAOYSA-N
XLogP3.61
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde?
The IUPAC name of 7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde (CID 142661885) is 7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde?
The canonical SMILES for 7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde is COc1cc(OC)nc(Sc2ccc3cccc(C=O)c3c2)n1.
What is the InChIKey of 7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde?
The InChIKey is JYHSOAZVGBMMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-21-15-9-16(22-2)19-17(18-15)23-13-7-6-11-4-3-5-12(10-20)14(11)8-13/h3-10H,1-2H3.
What are the key properties of 7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde?
7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde has a molecular weight of 326.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,6-dimethoxypyrimidin-2-yl)sulfanylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 142661885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).