7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one

C22H17NO4S — CID 10069029

IUPAC7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESCOc1ccc(-c2c(SCc3ccncc3)oc3cc(O)ccc3c2=O)cc1
InChIInChI=1S/C22H17NO4S/c1-26-17-5-2-15(3-6-17)20-21(25)18-7-4-16(24)12-19(18)27-22(20)28-13-14-8-10-23-11-9-14/h2-12,24H,13H2,1H3
InChIKeyGMFZBGAQKAVZSP-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.86
Rot. Bonds5

About 7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one

7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (PubChem CID 10069029) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
PubChem CID10069029
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESCOc1ccc(-c2c(SCc3ccncc3)oc3cc(O)ccc3c2=O)cc1
InChIInChI=1S/C22H17NO4S/c1-26-17-5-2-15(3-6-17)20-21(25)18-7-4-16(24)12-19(18)27-22(20)28-13-14-8-10-23-11-9-14/h2-12,24H,13H2,1H3
InChIKeyGMFZBGAQKAVZSP-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

Analyze 7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The IUPAC name of 7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (CID 10069029) is 7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The canonical SMILES for 7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is COc1ccc(-c2c(SCc3ccncc3)oc3cc(O)ccc3c2=O)cc1.
What is the InChIKey of 7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The InChIKey is GMFZBGAQKAVZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-26-17-5-2-15(3-6-17)20-21(25)18-7-4-16(24)12-19(18)27-22(20)28-13-14-8-10-23-11-9-14/h2-12,24H,13H2,1H3.
What are the key properties of 7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-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 7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is sourced from PubChem (CID 10069029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).