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

C21H14F3N3O2S — CID 29090081

IUPAC5-(difluoromethyl)-7-(4-fluorophenyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(F)cc3)nc21
InChIInChI=1S/C21H14F3N3O2S/c1-29-16-5-3-2-4-15(16)27-19-17(20(28)26-21(27)30)13(18(23)24)10-14(25-19)11-6-8-12(22)9-7-11/h2-10,18H,1H3,(H,26,28,30)
InChIKeyPBUVVTWJEBGTGI-UHFFFAOYSA-N
MW429.42 g/mol
LogP5.20
Rot. Bonds4

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

5-(difluoromethyl)-7-(4-fluorophenyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090081) has the molecular formula C21H14F3N3O2S and a molecular weight of 429.42 g/mol. Its IUPAC name is 5-(difluoromethyl)-7-(4-fluorophenyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-7-(4-fluorophenyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090081
Molecular FormulaC21H14F3N3O2S
Molecular Weight429.42 g/mol
Exact Mass429.08
IUPAC Name5-(difluoromethyl)-7-(4-fluorophenyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(F)cc3)nc21
InChIInChI=1S/C21H14F3N3O2S/c1-29-16-5-3-2-4-15(16)27-19-17(20(28)26-21(27)30)13(18(23)24)10-14(25-19)11-6-8-12(22)9-7-11/h2-10,18H,1H3,(H,26,28,30)
InChIKeyPBUVVTWJEBGTGI-UHFFFAOYSA-N
XLogP5.20
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 55.20
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)-7-(4-fluorophenyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-7-(4-fluorophenyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090081) is 5-(difluoromethyl)-7-(4-fluorophenyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-7-(4-fluorophenyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-7-(4-fluorophenyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(F)cc3)nc21.
What is the InChIKey of 5-(difluoromethyl)-7-(4-fluorophenyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is PBUVVTWJEBGTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2S/c1-29-16-5-3-2-4-15(16)27-19-17(20(28)26-21(27)30)13(18(23)24)10-14(25-19)11-6-8-12(22)9-7-11/h2-10,18H,1H3,(H,26,28,30).
What are the key properties of 5-(difluoromethyl)-7-(4-fluorophenyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-7-(4-fluorophenyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 429.42 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-7-(4-fluorophenyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).