6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde

C15H9ClN2O3S — CID 2363728

IUPAC6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde
SMILESO=Cc1coc2c(CSc3ncccn3)cc(Cl)cc2c1=O
InChIInChI=1S/C15H9ClN2O3S/c16-11-4-9(8-22-15-17-2-1-3-18-15)14-12(5-11)13(20)10(6-19)7-21-14/h1-7H,8H2
InChIKeyQGQVNGCAABFFQI-UHFFFAOYSA-N
MW332.77 g/mol
LogP3.34
Rot. Bonds4

About 6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde

6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde (PubChem CID 2363728) has the molecular formula C15H9ClN2O3S and a molecular weight of 332.77 g/mol. Its IUPAC name is 6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde.

Molecular Properties

Compound Name6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde
PubChem CID2363728
Molecular FormulaC15H9ClN2O3S
Molecular Weight332.77 g/mol
Exact Mass332.00
IUPAC Name6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde
SMILESO=Cc1coc2c(CSc3ncccn3)cc(Cl)cc2c1=O
InChIInChI=1S/C15H9ClN2O3S/c16-11-4-9(8-22-15-17-2-1-3-18-15)14-12(5-11)13(20)10(6-19)7-21-14/h1-7H,8H2
InChIKeyQGQVNGCAABFFQI-UHFFFAOYSA-N
XLogP3.34
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 53.34
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 6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde?
The IUPAC name of 6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde (CID 2363728) is 6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde.
What is the SMILES notation for 6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde?
The canonical SMILES for 6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde is O=Cc1coc2c(CSc3ncccn3)cc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde?
The InChIKey is QGQVNGCAABFFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O3S/c16-11-4-9(8-22-15-17-2-1-3-18-15)14-12(5-11)13(20)10(6-19)7-21-14/h1-7H,8H2.
What are the key properties of 6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde?
6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde has a molecular weight of 332.77 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde is sourced from PubChem (CID 2363728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).