7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione

C21H14FNO3S2 — CID 18324897

IUPAC7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione
SMILESCS(=O)(=O)c1ccc(-c2oc3cc(F)ccc3c(=S)c2-c2cccnc2)cc1
InChIInChI=1S/C21H14FNO3S2/c1-28(24,25)16-7-4-13(5-8-16)20-19(14-3-2-10-23-12-14)21(27)17-9-6-15(22)11-18(17)26-20/h2-12H,1H3
InChIKeyOFJIAPHIXHIISS-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.43
Rot. Bonds3

About 7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione

7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione (PubChem CID 18324897) has the molecular formula C21H14FNO3S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione.

Molecular Properties

Compound Name7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione
PubChem CID18324897
Molecular FormulaC21H14FNO3S2
Molecular Weight411.48 g/mol
Exact Mass411.04
IUPAC Name7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione
SMILESCS(=O)(=O)c1ccc(-c2oc3cc(F)ccc3c(=S)c2-c2cccnc2)cc1
InChIInChI=1S/C21H14FNO3S2/c1-28(24,25)16-7-4-13(5-8-16)20-19(14-3-2-10-23-12-14)21(27)17-9-6-15(22)11-18(17)26-20/h2-12H,1H3
InChIKeyOFJIAPHIXHIISS-UHFFFAOYSA-N
XLogP5.43
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione?
The IUPAC name of 7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione (CID 18324897) is 7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione.
What is the SMILES notation for 7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione?
The canonical SMILES for 7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione is CS(=O)(=O)c1ccc(-c2oc3cc(F)ccc3c(=S)c2-c2cccnc2)cc1.
What is the InChIKey of 7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione?
The InChIKey is OFJIAPHIXHIISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO3S2/c1-28(24,25)16-7-4-13(5-8-16)20-19(14-3-2-10-23-12-14)21(27)17-9-6-15(22)11-18(17)26-20/h2-12H,1H3.
What are the key properties of 7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione?
7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione has a molecular weight of 411.48 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromene-4-thione is sourced from PubChem (CID 18324897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).