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

C21H15NO4S — CID 10317448

IUPAC7-hydroxy-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)c(SCc2ccncc2)oc2cc(O)ccc12
InChIInChI=1S/C21H15NO4S/c23-15-3-1-14(2-4-15)19-20(25)17-6-5-16(24)11-18(17)26-21(19)27-12-13-7-9-22-10-8-13/h1-11,23-24H,12H2
InChIKeyBPDKECPLBRDXTH-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.56
Rot. Bonds4

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

7-hydroxy-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (PubChem CID 10317448) has the molecular formula C21H15NO4S and a molecular weight of 377.42 g/mol. Its IUPAC name is 7-hydroxy-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
PubChem CID10317448
Molecular FormulaC21H15NO4S
Molecular Weight377.42 g/mol
Exact Mass377.07
IUPAC Name7-hydroxy-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)c(SCc2ccncc2)oc2cc(O)ccc12
InChIInChI=1S/C21H15NO4S/c23-15-3-1-14(2-4-15)19-20(25)17-6-5-16(24)11-18(17)26-21(19)27-12-13-7-9-22-10-8-13/h1-11,23-24H,12H2
InChIKeyBPDKECPLBRDXTH-UHFFFAOYSA-N
XLogP4.56
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The IUPAC name of 7-hydroxy-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (CID 10317448) is 7-hydroxy-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The canonical SMILES for 7-hydroxy-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is O=c1c(-c2ccc(O)cc2)c(SCc2ccncc2)oc2cc(O)ccc12.
What is the InChIKey of 7-hydroxy-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The InChIKey is BPDKECPLBRDXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4S/c23-15-3-1-14(2-4-15)19-20(25)17-6-5-16(24)11-18(17)26-21(19)27-12-13-7-9-22-10-8-13/h1-11,23-24H,12H2.
What are the key properties of 7-hydroxy-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
7-hydroxy-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one has a molecular weight of 377.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is sourced from PubChem (CID 10317448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).