1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C22H16F3N3O2S — CID 29090472

IUPAC1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc21
InChIInChI=1S/C22H16F3N3O2S/c1-12-7-9-13(10-8-12)15-11-14(22(23,24)25)18-19(26-15)28(21(31)27-20(18)29)16-5-3-4-6-17(16)30-2/h3-11H,1-2H3,(H,27,29,31)
InChIKeyNOQMGFOJOSUPJP-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.45
Rot. Bonds3

About 1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090472) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090472
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC Name1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc21
InChIInChI=1S/C22H16F3N3O2S/c1-12-7-9-13(10-8-12)15-11-14(22(23,24)25)18-19(26-15)28(21(31)27-20(18)29)16-5-3-4-6-17(16)30-2/h3-11H,1-2H3,(H,27,29,31)
InChIKeyNOQMGFOJOSUPJP-UHFFFAOYSA-N
XLogP5.45
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.45
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 1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090472) is 1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc21.
What is the InChIKey of 1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is NOQMGFOJOSUPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-12-7-9-13(10-8-12)15-11-14(22(23,24)25)18-19(26-15)28(21(31)27-20(18)29)16-5-3-4-6-17(16)30-2/h3-11H,1-2H3,(H,27,29,31).
What are the key properties of 1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 443.45 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).