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

C14H16F3N3O2S — CID 44823667

IUPAC7-ethyl-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCc1cc(C(F)(F)F)c2c(=O)[nH]c(=S)n(CCCOC)c2n1
InChIInChI=1S/C14H16F3N3O2S/c1-3-8-7-9(14(15,16)17)10-11(18-8)20(5-4-6-22-2)13(23)19-12(10)21/h7H,3-6H2,1-2H3,(H,19,21,23)
InChIKeyKVELRGQGSWQVMG-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.07
Rot. Bonds5

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

7-ethyl-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 44823667) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is 7-ethyl-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-ethyl-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID44823667
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name7-ethyl-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCc1cc(C(F)(F)F)c2c(=O)[nH]c(=S)n(CCCOC)c2n1
InChIInChI=1S/C14H16F3N3O2S/c1-3-8-7-9(14(15,16)17)10-11(18-8)20(5-4-6-22-2)13(23)19-12(10)21/h7H,3-6H2,1-2H3,(H,19,21,23)
InChIKeyKVELRGQGSWQVMG-UHFFFAOYSA-N
XLogP3.07
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-ethyl-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-ethyl-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 44823667) is 7-ethyl-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-ethyl-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-ethyl-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCc1cc(C(F)(F)F)c2c(=O)[nH]c(=S)n(CCCOC)c2n1.
What is the InChIKey of 7-ethyl-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is KVELRGQGSWQVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-3-8-7-9(14(15,16)17)10-11(18-8)20(5-4-6-22-2)13(23)19-12(10)21/h7H,3-6H2,1-2H3,(H,19,21,23).
What are the key properties of 7-ethyl-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-ethyl-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 347.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 44823667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).