7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one

C16H13NO3S — CID 25225237

IUPAC7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one
SMILESCc1cccc(SCc2cc(=O)oc3cc(O)ccc23)n1
InChIInChI=1S/C16H13NO3S/c1-10-3-2-4-15(17-10)21-9-11-7-16(19)20-14-8-12(18)5-6-13(11)14/h2-8,18H,9H2,1H3
InChIKeyDCLGJKYZQBEHEE-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.49
Rot. Bonds3

About 7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one

7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one (PubChem CID 25225237) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one
PubChem CID25225237
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one
SMILESCc1cccc(SCc2cc(=O)oc3cc(O)ccc23)n1
InChIInChI=1S/C16H13NO3S/c1-10-3-2-4-15(17-10)21-9-11-7-16(19)20-14-8-12(18)5-6-13(11)14/h2-8,18H,9H2,1H3
InChIKeyDCLGJKYZQBEHEE-UHFFFAOYSA-N
XLogP3.49
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.49
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-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one (CID 25225237) is 7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one is Cc1cccc(SCc2cc(=O)oc3cc(O)ccc23)n1.
What is the InChIKey of 7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one?
The InChIKey is DCLGJKYZQBEHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-10-3-2-4-15(17-10)21-9-11-7-16(19)20-14-8-12(18)5-6-13(11)14/h2-8,18H,9H2,1H3.
What are the key properties of 7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one?
7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one has a molecular weight of 299.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 25225237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).