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

C22H17NO3S — CID 11164739

IUPAC7-methoxy-3-phenyl-2-(pyridin-3-ylmethylsulfanyl)chromen-4-one
SMILESCOc1ccc2c(=O)c(-c3ccccc3)c(SCc3cccnc3)oc2c1
InChIInChI=1S/C22H17NO3S/c1-25-17-9-10-18-19(12-17)26-22(27-14-15-6-5-11-23-13-15)20(21(18)24)16-7-3-2-4-8-16/h2-13H,14H2,1H3
InChIKeyIDRBMTDNAZIORH-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.16
Rot. Bonds5

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

7-methoxy-3-phenyl-2-(pyridin-3-ylmethylsulfanyl)chromen-4-one (PubChem CID 11164739) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 7-methoxy-3-phenyl-2-(pyridin-3-ylmethylsulfanyl)chromen-4-one.

Molecular Properties

Compound Name7-methoxy-3-phenyl-2-(pyridin-3-ylmethylsulfanyl)chromen-4-one
PubChem CID11164739
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name7-methoxy-3-phenyl-2-(pyridin-3-ylmethylsulfanyl)chromen-4-one
SMILESCOc1ccc2c(=O)c(-c3ccccc3)c(SCc3cccnc3)oc2c1
InChIInChI=1S/C22H17NO3S/c1-25-17-9-10-18-19(12-17)26-22(27-14-15-6-5-11-23-13-15)20(21(18)24)16-7-3-2-4-8-16/h2-13H,14H2,1H3
InChIKeyIDRBMTDNAZIORH-UHFFFAOYSA-N
XLogP5.16
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-phenyl-2-(pyridin-3-ylmethylsulfanyl)chromen-4-one?
The IUPAC name of 7-methoxy-3-phenyl-2-(pyridin-3-ylmethylsulfanyl)chromen-4-one (CID 11164739) is 7-methoxy-3-phenyl-2-(pyridin-3-ylmethylsulfanyl)chromen-4-one.
What is the SMILES notation for 7-methoxy-3-phenyl-2-(pyridin-3-ylmethylsulfanyl)chromen-4-one?
The canonical SMILES for 7-methoxy-3-phenyl-2-(pyridin-3-ylmethylsulfanyl)chromen-4-one is COc1ccc2c(=O)c(-c3ccccc3)c(SCc3cccnc3)oc2c1.
What is the InChIKey of 7-methoxy-3-phenyl-2-(pyridin-3-ylmethylsulfanyl)chromen-4-one?
The InChIKey is IDRBMTDNAZIORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c1-25-17-9-10-18-19(12-17)26-22(27-14-15-6-5-11-23-13-15)20(21(18)24)16-7-3-2-4-8-16/h2-13H,14H2,1H3.
What are the key properties of 7-methoxy-3-phenyl-2-(pyridin-3-ylmethylsulfanyl)chromen-4-one?
7-methoxy-3-phenyl-2-(pyridin-3-ylmethylsulfanyl)chromen-4-one has a molecular weight of 375.45 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-phenyl-2-(pyridin-3-ylmethylsulfanyl)chromen-4-one is sourced from PubChem (CID 11164739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).