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

C16H11F4N3OS — CID 29091429

IUPAC1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc21
InChIInChI=1S/C16H11F4N3OS/c1-2-23-13-12(14(24)22-15(23)25)10(16(18,19)20)7-11(21-13)8-3-5-9(17)6-4-8/h3-7H,2H2,1H3,(H,22,24,25)
InChIKeyPFUCMASFZYJJHZ-UHFFFAOYSA-N
MW369.34 g/mol
LogP4.30
Rot. Bonds2

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

1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29091429) has the molecular formula C16H11F4N3OS and a molecular weight of 369.34 g/mol. Its IUPAC name is 1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29091429
Molecular FormulaC16H11F4N3OS
Molecular Weight369.34 g/mol
Exact Mass369.06
IUPAC Name1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc21
InChIInChI=1S/C16H11F4N3OS/c1-2-23-13-12(14(24)22-15(23)25)10(16(18,19)20)7-11(21-13)8-3-5-9(17)6-4-8/h3-7H,2H2,1H3,(H,22,24,25)
InChIKeyPFUCMASFZYJJHZ-UHFFFAOYSA-N
XLogP4.30
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.30
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-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29091429) is 1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc21.
What is the InChIKey of 1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is PFUCMASFZYJJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3OS/c1-2-23-13-12(14(24)22-15(23)25)10(16(18,19)20)7-11(21-13)8-3-5-9(17)6-4-8/h3-7H,2H2,1H3,(H,22,24,25).
What are the key properties of 1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 369.34 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29091429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).