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

C15H10F3N3OS — CID 8003329

IUPAC7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)[nH]c3n2)cc1
InChIInChI=1S/C15H10F3N3OS/c1-7-2-4-8(5-3-7)10-6-9(15(16,17)18)11-12(19-10)20-14(23)21-13(11)22/h2-6H,1H3,(H2,19,20,21,22,23)
InChIKeyRCIBBSKHRWQAKR-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.97
Rot. Bonds1

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

7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 8003329) has the molecular formula C15H10F3N3OS and a molecular weight of 337.33 g/mol. Its IUPAC name is 7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID8003329
Molecular FormulaC15H10F3N3OS
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Name7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)[nH]c3n2)cc1
InChIInChI=1S/C15H10F3N3OS/c1-7-2-4-8(5-3-7)10-6-9(15(16,17)18)11-12(19-10)20-14(23)21-13(11)22/h2-6H,1H3,(H2,19,20,21,22,23)
InChIKeyRCIBBSKHRWQAKR-UHFFFAOYSA-N
XLogP3.97
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-4-one (CID 8003329) is 7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-4-one is Cc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)[nH]c3n2)cc1.
What is the InChIKey of 7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is RCIBBSKHRWQAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3OS/c1-7-2-4-8(5-3-7)10-6-9(15(16,17)18)11-12(19-10)20-14(23)21-13(11)22/h2-6H,1H3,(H2,19,20,21,22,23).
What are the key properties of 7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-4-one?
7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 337.33 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8003329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).