ethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

C17H16F3N3O3S — CID 1263210

IUPACethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H16F3N3O3S/c1-3-26-15(25)11-4-6-12(7-5-11)22-14(24)9-27-16-21-10(2)8-13(23-16)17(18,19)20/h4-8H,3,9H2,1-2H3,(H,22,24)
InChIKeySCSJCLJMHMBMSV-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.71
Rot. Bonds6

About ethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 1263210) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is ethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID1263210
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC Nameethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H16F3N3O3S/c1-3-26-15(25)11-4-6-12(7-5-11)22-14(24)9-27-16-21-10(2)8-13(23-16)17(18,19)20/h4-8H,3,9H2,1-2H3,(H,22,24)
InChIKeySCSJCLJMHMBMSV-UHFFFAOYSA-N
XLogP3.71
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate 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 ethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (CID 1263210) is ethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is SCSJCLJMHMBMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c1-3-26-15(25)11-4-6-12(7-5-11)22-14(24)9-27-16-21-10(2)8-13(23-16)17(18,19)20/h4-8H,3,9H2,1-2H3,(H,22,24).
What are the key properties of ethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 399.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1263210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).