5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C17H15F2N3O2S — CID 29090805

IUPAC5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3)nc21
InChIInChI=1S/C17H15F2N3O2S/c1-24-8-7-22-15-13(16(23)21-17(22)25)11(14(18)19)9-12(20-15)10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3,(H,21,23,25)
InChIKeyVDKDQMKUNCVCGZ-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.71
Rot. Bonds5

About 5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090805) has the molecular formula C17H15F2N3O2S and a molecular weight of 363.39 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090805
Molecular FormulaC17H15F2N3O2S
Molecular Weight363.39 g/mol
Exact Mass363.09
IUPAC Name5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3)nc21
InChIInChI=1S/C17H15F2N3O2S/c1-24-8-7-22-15-13(16(23)21-17(22)25)11(14(18)19)9-12(20-15)10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3,(H,21,23,25)
InChIKeyVDKDQMKUNCVCGZ-UHFFFAOYSA-N
XLogP3.71
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090805) is 5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is COCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3)nc21.
What is the InChIKey of 5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is VDKDQMKUNCVCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2S/c1-24-8-7-22-15-13(16(23)21-17(22)25)11(14(18)19)9-12(20-15)10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3,(H,21,23,25).
What are the key properties of 5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 363.39 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).