7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one

C15H11NO3S — CID 46224948

IUPAC7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one
SMILESO=c1cc(CSc2ccncc2)c2ccc(O)cc2o1
InChIInChI=1S/C15H11NO3S/c17-11-1-2-13-10(7-15(18)19-14(13)8-11)9-20-12-3-5-16-6-4-12/h1-8,17H,9H2
InChIKeyWXKWBGSRTPEBKC-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.19
Rot. Bonds3

About 7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one

7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one (PubChem CID 46224948) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one
PubChem CID46224948
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one
SMILESO=c1cc(CSc2ccncc2)c2ccc(O)cc2o1
InChIInChI=1S/C15H11NO3S/c17-11-1-2-13-10(7-15(18)19-14(13)8-11)9-20-12-3-5-16-6-4-12/h1-8,17H,9H2
InChIKeyWXKWBGSRTPEBKC-UHFFFAOYSA-N
XLogP3.19
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one?
The IUPAC name of 7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one (CID 46224948) is 7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one is O=c1cc(CSc2ccncc2)c2ccc(O)cc2o1.
What is the InChIKey of 7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one?
The InChIKey is WXKWBGSRTPEBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c17-11-1-2-13-10(7-15(18)19-14(13)8-11)9-20-12-3-5-16-6-4-12/h1-8,17H,9H2.
What are the key properties of 7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one?
7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one has a molecular weight of 285.32 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one is sourced from PubChem (CID 46224948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).