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

C21H15F2N3O2S — CID 29090089

IUPAC5-(difluoromethyl)-1-(2-methoxyphenyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3)nc21
InChIInChI=1S/C21H15F2N3O2S/c1-28-16-10-6-5-9-15(16)26-19-17(20(27)25-21(26)29)13(18(22)23)11-14(24-19)12-7-3-2-4-8-12/h2-11,18H,1H3,(H,25,27,29)
InChIKeyRZIBKYMTXASUFG-UHFFFAOYSA-N
MW411.43 g/mol
LogP5.06
Rot. Bonds4

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

5-(difluoromethyl)-1-(2-methoxyphenyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090089) has the molecular formula C21H15F2N3O2S and a molecular weight of 411.43 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2-methoxyphenyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2-methoxyphenyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090089
Molecular FormulaC21H15F2N3O2S
Molecular Weight411.43 g/mol
Exact Mass411.09
IUPAC Name5-(difluoromethyl)-1-(2-methoxyphenyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3)nc21
InChIInChI=1S/C21H15F2N3O2S/c1-28-16-10-6-5-9-15(16)26-19-17(20(27)25-21(26)29)13(18(22)23)11-14(24-19)12-7-3-2-4-8-12/h2-11,18H,1H3,(H,25,27,29)
InChIKeyRZIBKYMTXASUFG-UHFFFAOYSA-N
XLogP5.06
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 55.06
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-methoxyphenyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-1-(2-methoxyphenyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090089) is 5-(difluoromethyl)-1-(2-methoxyphenyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-1-(2-methoxyphenyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-1-(2-methoxyphenyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3)nc21.
What is the InChIKey of 5-(difluoromethyl)-1-(2-methoxyphenyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is RZIBKYMTXASUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2S/c1-28-16-10-6-5-9-15(16)26-19-17(20(27)25-21(26)29)13(18(22)23)11-14(24-19)12-7-3-2-4-8-12/h2-11,18H,1H3,(H,25,27,29).
What are the key properties of 5-(difluoromethyl)-1-(2-methoxyphenyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-1-(2-methoxyphenyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 411.43 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(2-methoxyphenyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).