3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one

C22H17NO5S — CID 18324978

IUPAC3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=O)cn1
InChIInChI=1S/C22H17NO5S/c1-27-19-12-9-15(13-23-19)20-21(24)17-5-3-4-6-18(17)28-22(20)14-7-10-16(11-8-14)29(2,25)26/h3-13H,1-2H3
InChIKeyXWJJVKFTMCCOFT-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.93
Rot. Bonds4

About 3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one

3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one (PubChem CID 18324978) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
PubChem CID18324978
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Name3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=O)cn1
InChIInChI=1S/C22H17NO5S/c1-27-19-12-9-15(13-23-19)20-21(24)17-5-3-4-6-18(17)28-22(20)14-7-10-16(11-8-14)29(2,25)26/h3-13H,1-2H3
InChIKeyXWJJVKFTMCCOFT-UHFFFAOYSA-N
XLogP3.93
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one (CID 18324978) is 3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one is COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=O)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The InChIKey is XWJJVKFTMCCOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S/c1-27-19-12-9-15(13-23-19)20-21(24)17-5-3-4-6-18(17)28-22(20)14-7-10-16(11-8-14)29(2,25)26/h3-13H,1-2H3.
What are the key properties of 3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one has a molecular weight of 407.45 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one is sourced from PubChem (CID 18324978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).