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

C22H16F3N3O3S — CID 29090468

IUPAC1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)c1
InChIInChI=1S/C22H16F3N3O3S/c1-30-13-7-5-6-12(10-13)15-11-14(22(23,24)25)18-19(26-15)28(21(32)27-20(18)29)16-8-3-4-9-17(16)31-2/h3-11H,1-2H3,(H,27,29,32)
InChIKeyWQAFSXTTYFXQOE-UHFFFAOYSA-N
MW459.45 g/mol
LogP5.15
Rot. Bonds4

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

1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090468) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090468
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC Name1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)c1
InChIInChI=1S/C22H16F3N3O3S/c1-30-13-7-5-6-12(10-13)15-11-14(22(23,24)25)18-19(26-15)28(21(32)27-20(18)29)16-8-3-4-9-17(16)31-2/h3-11H,1-2H3,(H,27,29,32)
InChIKeyWQAFSXTTYFXQOE-UHFFFAOYSA-N
XLogP5.15
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090468) is 1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is COc1cccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)c1.
What is the InChIKey of 1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is WQAFSXTTYFXQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c1-30-13-7-5-6-12(10-13)15-11-14(22(23,24)25)18-19(26-15)28(21(32)27-20(18)29)16-8-3-4-9-17(16)31-2/h3-11H,1-2H3,(H,27,29,32).
What are the key properties of 1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 459.45 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).