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

C23H19NO4S — CID 11246736

IUPAC7-methoxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESCOc1ccc(-c2c(SCc3ccncc3)oc3cc(OC)ccc3c2=O)cc1
InChIInChI=1S/C23H19NO4S/c1-26-17-5-3-16(4-6-17)21-22(25)19-8-7-18(27-2)13-20(19)28-23(21)29-14-15-9-11-24-12-10-15/h3-13H,14H2,1-2H3
InChIKeySXRYBTCTRUEJJT-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.16
Rot. Bonds6

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

7-methoxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (PubChem CID 11246736) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 7-methoxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.

Molecular Properties

Compound Name7-methoxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
PubChem CID11246736
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name7-methoxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESCOc1ccc(-c2c(SCc3ccncc3)oc3cc(OC)ccc3c2=O)cc1
InChIInChI=1S/C23H19NO4S/c1-26-17-5-3-16(4-6-17)21-22(25)19-8-7-18(27-2)13-20(19)28-23(21)29-14-15-9-11-24-12-10-15/h3-13H,14H2,1-2H3
InChIKeySXRYBTCTRUEJJT-UHFFFAOYSA-N
XLogP5.16
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The IUPAC name of 7-methoxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (CID 11246736) is 7-methoxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.
What is the SMILES notation for 7-methoxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The canonical SMILES for 7-methoxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is COc1ccc(-c2c(SCc3ccncc3)oc3cc(OC)ccc3c2=O)cc1.
What is the InChIKey of 7-methoxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The InChIKey is SXRYBTCTRUEJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-26-17-5-3-16(4-6-17)21-22(25)19-8-7-18(27-2)13-20(19)28-23(21)29-14-15-9-11-24-12-10-15/h3-13H,14H2,1-2H3.
What are the key properties of 7-methoxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
7-methoxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one has a molecular weight of 405.48 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is sourced from PubChem (CID 11246736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).