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

C23H19NO3S — CID 11176755

IUPAC7-methoxy-3-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESCOc1ccc2c(=O)c(-c3ccc(C)cc3)c(SCc3ccncc3)oc2c1
InChIInChI=1S/C23H19NO3S/c1-15-3-5-17(6-4-15)21-22(25)19-8-7-18(26-2)13-20(19)27-23(21)28-14-16-9-11-24-12-10-16/h3-13H,14H2,1-2H3
InChIKeyILINAMZYBUFFDT-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.46
Rot. Bonds5

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

7-methoxy-3-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (PubChem CID 11176755) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 7-methoxy-3-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.

Molecular Properties

Compound Name7-methoxy-3-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
PubChem CID11176755
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name7-methoxy-3-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESCOc1ccc2c(=O)c(-c3ccc(C)cc3)c(SCc3ccncc3)oc2c1
InChIInChI=1S/C23H19NO3S/c1-15-3-5-17(6-4-15)21-22(25)19-8-7-18(26-2)13-20(19)27-23(21)28-14-16-9-11-24-12-10-16/h3-13H,14H2,1-2H3
InChIKeyILINAMZYBUFFDT-UHFFFAOYSA-N
XLogP5.46
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The IUPAC name of 7-methoxy-3-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (CID 11176755) is 7-methoxy-3-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.
What is the SMILES notation for 7-methoxy-3-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The canonical SMILES for 7-methoxy-3-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is COc1ccc2c(=O)c(-c3ccc(C)cc3)c(SCc3ccncc3)oc2c1.
What is the InChIKey of 7-methoxy-3-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The InChIKey is ILINAMZYBUFFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-15-3-5-17(6-4-15)21-22(25)19-8-7-18(26-2)13-20(19)27-23(21)28-14-16-9-11-24-12-10-16/h3-13H,14H2,1-2H3.
What are the key properties of 7-methoxy-3-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
7-methoxy-3-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one has a molecular weight of 389.48 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is sourced from PubChem (CID 11176755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).