5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one

C13H9F2N3OS2 — CID 29090691

IUPAC5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccs3)nc21
InChIInChI=1S/C13H9F2N3OS2/c1-18-11-9(12(19)17-13(18)20)6(10(14)15)5-7(16-11)8-3-2-4-21-8/h2-5,10H,1H3,(H,17,19,20)
InChIKeyPBYYQJNVFRQLOG-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.66
Rot. Bonds2

About 5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one

5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090691) has the molecular formula C13H9F2N3OS2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one
PubChem CID29090691
Molecular FormulaC13H9F2N3OS2
Molecular Weight325.37 g/mol
Exact Mass325.02
IUPAC Name5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccs3)nc21
InChIInChI=1S/C13H9F2N3OS2/c1-18-11-9(12(19)17-13(18)20)6(10(14)15)5-7(16-11)8-3-2-4-21-8/h2-5,10H,1H3,(H,17,19,20)
InChIKeyPBYYQJNVFRQLOG-UHFFFAOYSA-N
XLogP3.66
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one (CID 29090691) is 5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one is Cn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccs3)nc21.
What is the InChIKey of 5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one?
The InChIKey is PBYYQJNVFRQLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3OS2/c1-18-11-9(12(19)17-13(18)20)6(10(14)15)5-7(16-11)8-3-2-4-21-8/h2-5,10H,1H3,(H,17,19,20).
What are the key properties of 5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one has a molecular weight of 325.37 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).