methyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

C16H14F3N3O3S — CID 2236958

IUPACmethyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C16H14F3N3O3S/c1-9-6-12(16(17,18)19)22-15(20-9)26-8-13(23)21-11-5-3-4-10(7-11)14(24)25-2/h3-7H,8H2,1-2H3,(H,21,23)
InChIKeyKCJBITWOIPBNMC-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.32
Rot. Bonds5

About methyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

methyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 2236958) has the molecular formula C16H14F3N3O3S and a molecular weight of 385.37 g/mol. Its IUPAC name is methyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID2236958
Molecular FormulaC16H14F3N3O3S
Molecular Weight385.37 g/mol
Exact Mass385.07
IUPAC Namemethyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C16H14F3N3O3S/c1-9-6-12(16(17,18)19)22-15(20-9)26-8-13(23)21-11-5-3-4-10(7-11)14(24)25-2/h3-7H,8H2,1-2H3,(H,21,23)
InChIKeyKCJBITWOIPBNMC-UHFFFAOYSA-N
XLogP3.32
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[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 methyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (CID 2236958) is methyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)c1.
What is the InChIKey of methyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is KCJBITWOIPBNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3S/c1-9-6-12(16(17,18)19)22-15(20-9)26-8-13(23)21-11-5-3-4-10(7-11)14(24)25-2/h3-7H,8H2,1-2H3,(H,21,23).
What are the key properties of methyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
methyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 385.37 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2236958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).