ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate

C21H20F3N3O5S — CID 4264682

IUPACethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc(C)c1C
InChIInChI=1S/C21H20F3N3O5S/c1-4-31-19(30)17-11(2)12(3)33-18(17)26-15(28)10-32-16(29)9-27-14-8-6-5-7-13(14)25-20(27)21(22,23)24/h5-8H,4,9-10H2,1-3H3,(H,26,28)
InChIKeyVQMADAOSOBFRHS-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.09
Rot. Bonds7

About ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 4264682) has the molecular formula C21H20F3N3O5S and a molecular weight of 483.47 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID4264682
Molecular FormulaC21H20F3N3O5S
Molecular Weight483.47 g/mol
Exact Mass483.11
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc(C)c1C
InChIInChI=1S/C21H20F3N3O5S/c1-4-31-19(30)17-11(2)12(3)33-18(17)26-15(28)10-32-16(29)9-27-14-8-6-5-7-13(14)25-20(27)21(22,23)24/h5-8H,4,9-10H2,1-3H3,(H,26,28)
InChIKeyVQMADAOSOBFRHS-UHFFFAOYSA-N
XLogP4.09
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 4264682) is ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is VQMADAOSOBFRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5S/c1-4-31-19(30)17-11(2)12(3)33-18(17)26-15(28)10-32-16(29)9-27-14-8-6-5-7-13(14)25-20(27)21(22,23)24/h5-8H,4,9-10H2,1-3H3,(H,26,28).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 483.47 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4264682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).