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

C18H14F3N3O2S — CID 29090945

IUPAC7-(3-methoxyphenyl)-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(-c3cccc(OC)c3)nc21
InChIInChI=1S/C18H14F3N3O2S/c1-3-7-24-15-14(16(25)23-17(24)27)12(18(19,20)21)9-13(22-15)10-5-4-6-11(8-10)26-2/h3-6,8-9H,1,7H2,2H3,(H,23,25,27)
InChIKeyDLXRZCACOKLDQC-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.33
Rot. Bonds4

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

7-(3-methoxyphenyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090945) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-methoxyphenyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090945
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC Name7-(3-methoxyphenyl)-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(-c3cccc(OC)c3)nc21
InChIInChI=1S/C18H14F3N3O2S/c1-3-7-24-15-14(16(25)23-17(24)27)12(18(19,20)21)9-13(22-15)10-5-4-6-11(8-10)26-2/h3-6,8-9H,1,7H2,2H3,(H,23,25,27)
InChIKeyDLXRZCACOKLDQC-UHFFFAOYSA-N
XLogP4.33
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methoxyphenyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(3-methoxyphenyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090945) is 7-(3-methoxyphenyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-methoxyphenyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-methoxyphenyl)-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(-c3cccc(OC)c3)nc21.
What is the InChIKey of 7-(3-methoxyphenyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is DLXRZCACOKLDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c1-3-7-24-15-14(16(25)23-17(24)27)12(18(19,20)21)9-13(22-15)10-5-4-6-11(8-10)26-2/h3-6,8-9H,1,7H2,2H3,(H,23,25,27).
What are the key properties of 7-(3-methoxyphenyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-(3-methoxyphenyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 393.39 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).