4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one

C22H17NO4S — CID 54729584

IUPAC4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one
SMILESCOc1ccc(-c2cc3c(O)cc(=O)oc3cc2SCc2ccncc2)cc1
InChIInChI=1S/C22H17NO4S/c1-26-16-4-2-15(3-5-16)17-10-18-19(24)11-22(25)27-20(18)12-21(17)28-13-14-6-8-23-9-7-14/h2-12,24H,13H2,1H3
InChIKeyQHJBEEJRTWZRMY-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.86
Rot. Bonds5

About 4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one

4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one (PubChem CID 54729584) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one
PubChem CID54729584
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one
SMILESCOc1ccc(-c2cc3c(O)cc(=O)oc3cc2SCc2ccncc2)cc1
InChIInChI=1S/C22H17NO4S/c1-26-16-4-2-15(3-5-16)17-10-18-19(24)11-22(25)27-20(18)12-21(17)28-13-14-6-8-23-9-7-14/h2-12,24H,13H2,1H3
InChIKeyQHJBEEJRTWZRMY-UHFFFAOYSA-N
XLogP4.86
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
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 4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one?
The IUPAC name of 4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one (CID 54729584) is 4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one is COc1ccc(-c2cc3c(O)cc(=O)oc3cc2SCc2ccncc2)cc1.
What is the InChIKey of 4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one?
The InChIKey is QHJBEEJRTWZRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-26-16-4-2-15(3-5-16)17-10-18-19(24)11-22(25)27-20(18)12-21(17)28-13-14-6-8-23-9-7-14/h2-12,24H,13H2,1H3.
What are the key properties of 4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one?
4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one has a molecular weight of 391.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(4-methoxyphenyl)-7-(pyridin-4-ylmethylsulfanyl)chromen-2-one is sourced from PubChem (CID 54729584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).