7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one

C15H11N3O2S — CID 87068161

IUPAC7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one
SMILESC#CCn1c(=O)c(-c2ccccc2C)c(O)c2nsnc21
InChIInChI=1S/C15H11N3O2S/c1-3-8-18-14-12(16-21-17-14)13(19)11(15(18)20)10-7-5-4-6-9(10)2/h1,4-7,19H,8H2,2H3
InChIKeyRAXSFYHMYUOFSR-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.17
Rot. Bonds2

About 7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one

7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one (PubChem CID 87068161) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one
PubChem CID87068161
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one
SMILESC#CCn1c(=O)c(-c2ccccc2C)c(O)c2nsnc21
InChIInChI=1S/C15H11N3O2S/c1-3-8-18-14-12(16-21-17-14)13(19)11(15(18)20)10-7-5-4-6-9(10)2/h1,4-7,19H,8H2,2H3
InChIKeyRAXSFYHMYUOFSR-UHFFFAOYSA-N
XLogP2.17
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one (CID 87068161) is 7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one is C#CCn1c(=O)c(-c2ccccc2C)c(O)c2nsnc21.
What is the InChIKey of 7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one?
The InChIKey is RAXSFYHMYUOFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c1-3-8-18-14-12(16-21-17-14)13(19)11(15(18)20)10-7-5-4-6-9(10)2/h1,4-7,19H,8H2,2H3.
What are the key properties of 7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one?
7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one has a molecular weight of 297.34 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 87068161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).