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

C11H10F3N3OS — CID 19614052

IUPAC1-ethyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C)nc21
InChIInChI=1S/C11H10F3N3OS/c1-3-17-8-7(9(18)16-10(17)19)6(11(12,13)14)4-5(2)15-8/h4H,3H2,1-2H3,(H,16,18,19)
InChIKeyBGRPOTWLZJAANO-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.80
Rot. Bonds1

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

1-ethyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 19614052) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is 1-ethyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-ethyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID19614052
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC Name1-ethyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C)nc21
InChIInChI=1S/C11H10F3N3OS/c1-3-17-8-7(9(18)16-10(17)19)6(11(12,13)14)4-5(2)15-8/h4H,3H2,1-2H3,(H,16,18,19)
InChIKeyBGRPOTWLZJAANO-UHFFFAOYSA-N
XLogP2.80
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-ethyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 19614052) is 1-ethyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-ethyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-ethyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C)nc21.
What is the InChIKey of 1-ethyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is BGRPOTWLZJAANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS/c1-3-17-8-7(9(18)16-10(17)19)6(11(12,13)14)4-5(2)15-8/h4H,3H2,1-2H3,(H,16,18,19).
What are the key properties of 1-ethyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-ethyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 289.28 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19614052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).