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

C17H12F3N3OS — CID 29090839

IUPAC7-phenyl-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc21
InChIInChI=1S/C17H12F3N3OS/c1-2-8-23-14-13(15(24)22-16(23)25)11(17(18,19)20)9-12(21-14)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,22,24,25)
InChIKeyVTEMFJLXCQJXNU-UHFFFAOYSA-N
MW363.36 g/mol
LogP4.33
Rot. Bonds3

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

7-phenyl-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090839) has the molecular formula C17H12F3N3OS and a molecular weight of 363.36 g/mol. Its IUPAC name is 7-phenyl-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-phenyl-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090839
Molecular FormulaC17H12F3N3OS
Molecular Weight363.36 g/mol
Exact Mass363.07
IUPAC Name7-phenyl-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc21
InChIInChI=1S/C17H12F3N3OS/c1-2-8-23-14-13(15(24)22-16(23)25)11(17(18,19)20)9-12(21-14)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,22,24,25)
InChIKeyVTEMFJLXCQJXNU-UHFFFAOYSA-N
XLogP4.33
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-phenyl-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090839) is 7-phenyl-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-phenyl-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-phenyl-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is C=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc21.
What is the InChIKey of 7-phenyl-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is VTEMFJLXCQJXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3OS/c1-2-8-23-14-13(15(24)22-16(23)25)11(17(18,19)20)9-12(21-14)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,22,24,25).
What are the key properties of 7-phenyl-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-phenyl-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 363.36 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).