5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

C9H9N3OS — CID 5385914

IUPAC5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2c(=O)[nH]c(=S)[nH]c2n1
InChIInChI=1S/C9H9N3OS/c1-4-3-5(2)10-7-6(4)8(13)12-9(14)11-7/h3H,1-2H3,(H2,10,11,12,13,14)
InChIKeyBPJWGHJLUSXUFE-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.60
Rot. Bonds

About 5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 5385914) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID5385914
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2c(=O)[nH]c(=S)[nH]c2n1
InChIInChI=1S/C9H9N3OS/c1-4-3-5(2)10-7-6(4)8(13)12-9(14)11-7/h3H,1-2H3,(H2,10,11,12,13,14)
InChIKeyBPJWGHJLUSXUFE-UHFFFAOYSA-N
XLogP1.60
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (CID 5385914) is 5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is Cc1cc(C)c2c(=O)[nH]c(=S)[nH]c2n1.
What is the InChIKey of 5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is BPJWGHJLUSXUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-4-3-5(2)10-7-6(4)8(13)12-9(14)11-7/h3H,1-2H3,(H2,10,11,12,13,14).
What are the key properties of 5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 207.26 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5385914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).