propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

C21H18F3N3O3S2 — CID 1152409

IUPACpropan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H18F3N3O3S2/c1-12(2)30-19(29)13-5-7-14(8-6-13)25-18(28)11-32-20-26-15(16-4-3-9-31-16)10-17(27-20)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,25,28)
InChIKeyVSIYQBPTEKDBHE-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.52
Rot. Bonds7

About propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 1152409) has the molecular formula C21H18F3N3O3S2 and a molecular weight of 481.52 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID1152409
Molecular FormulaC21H18F3N3O3S2
Molecular Weight481.52 g/mol
Exact Mass481.07
IUPAC Namepropan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H18F3N3O3S2/c1-12(2)30-19(29)13-5-7-14(8-6-13)25-18(28)11-32-20-26-15(16-4-3-9-31-16)10-17(27-20)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,25,28)
InChIKeyVSIYQBPTEKDBHE-UHFFFAOYSA-N
XLogP5.52
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

4-(5-Allyl-6-methyl-2-(thiophen-3-yl)pyrimidin-4-ylamino)benzoic acid
CID 15950810
4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581120
4-(5-Allyl-6-methyl-2-(thiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54585042
Methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 1087818
Ethyl 4,5-dimethyl-2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
CID 3143648
Ethyl 2-(2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 3144661
2-Ethyl 4-methyl 3-methyl-5-[(2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoyl)amino]thiophene-2,4-dicarboxylate
CID 3145726
Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoyl)amino]thiophene-3-carboxylate
CID 3145736
Butyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 3375175
Ethyl 4-[({[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 4146227
Ethyl 4-[2-(2-methyl-6-phenylpyrimidin-4-ylthio)acetylamino]benzoate
CID 16015096
Ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2933233

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (CID 1152409) is propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is VSIYQBPTEKDBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S2/c1-12(2)30-19(29)13-5-7-14(8-6-13)25-18(28)11-32-20-26-15(16-4-3-9-31-16)10-17(27-20)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,25,28).
What are the key properties of propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 481.52 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1152409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).