3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one

C27H20N2O3S — CID 23644952

IUPAC3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESO=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccccn3)ccc12
InChIInChI=1S/C27H20N2O3S/c30-26-23-10-9-22(31-17-21-8-4-5-13-29-21)16-24(23)32-27(25(26)20-6-2-1-3-7-20)33-18-19-11-14-28-15-12-19/h1-16H,17-18H2
InChIKeySMVYJECOKNXPCF-UHFFFAOYSA-N
MW452.54 g/mol
LogP6.12
Rot. Bonds7

About 3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one

3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (PubChem CID 23644952) has the molecular formula C27H20N2O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.

Molecular Properties

Compound Name3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
PubChem CID23644952
Molecular FormulaC27H20N2O3S
Molecular Weight452.54 g/mol
Exact Mass452.12
IUPAC Name3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESO=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccccn3)ccc12
InChIInChI=1S/C27H20N2O3S/c30-26-23-10-9-22(31-17-21-8-4-5-13-29-21)16-24(23)32-27(25(26)20-6-2-1-3-7-20)33-18-19-11-14-28-15-12-19/h1-16H,17-18H2
InChIKeySMVYJECOKNXPCF-UHFFFAOYSA-N
XLogP6.12
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(benzyloxy)-3-phenyl-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 10026826
7-hydroxy-3-(4-methoxyphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 10069029
7-hydroxy-3-(4-hydroxyphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 10317448
7-Methoxy-3-phenyl-2-[(4-pyridylmethyl)thio]-4H-1-benzopyran-4-one
CID 11153057
7-Hydroxy-3-phenyl-2-[(4-pyridylmethyl)thio]-4h-1-benzopyran-4-one
CID 11164320
7-Methoxy-3-phenyl-2-[(3-pyridylmethyl)thio]-4h-1-benzopyran-4-one
CID 11164739
7-methoxy-3-(4-methylphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 11176755
3-(4-Methoxyphenyl)-7-(phenylmethoxy)-2-[(4-pyridylmethyl)thio]4H-1-benzopyran-4-one
CID 11179136
7-methoxy-3-(4-methoxyphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 11246736
7-Hydroxy-3-phenyl-2-[(3-pyridylmethyl)thio]-4h-1-benzopyran-4-one
CID 11417114
3-Phenyl-7-(4-fluorophenylmethoxy)-2-[(4-pyridylmethyl)thio]-4H-1-benzopyran-4-one
CID 23644948
3-phenyl-7-[(4-phenylphenyl)methoxy]-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 23644951

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The IUPAC name of 3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (CID 23644952) is 3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.
What is the SMILES notation for 3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The canonical SMILES for 3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccccn3)ccc12.
What is the InChIKey of 3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The InChIKey is SMVYJECOKNXPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O3S/c30-26-23-10-9-22(31-17-21-8-4-5-13-29-21)16-24(23)32-27(25(26)20-6-2-1-3-7-20)33-18-19-11-14-28-15-12-19/h1-16H,17-18H2.
What are the key properties of 3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one has a molecular weight of 452.54 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is sourced from PubChem (CID 23644952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).