ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate

C42H30F6N6O6S2 — CID 155577533

IUPACethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(C(F)(F)F)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3cccc(C(F)(F)F)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C42H30F6N6O6S2/c1-3-59-39(57)33-31(29-21(41(43,44)45)7-5-9-27(29)61-33)37-51-23-17-19(35(49)55)11-13-25(23)53(37)15-16-54-26-14-12-20(36(50)56)18-24(26)52-38(54)32-30-22(42(46,47)48)8-6-10-28(30)62-34(32)40(58)60-4-2/h5-14,17-18H,3-4,15-16H2,1-2H3,(H2,49,55)(H2,50,56)
InChIKeyHRYVKGLEOBVFQT-UHFFFAOYSA-N
MW892.86 g/mol
LogP9.44
Rot. Bonds11

About ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate

ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate (PubChem CID 155577533) has the molecular formula C42H30F6N6O6S2 and a molecular weight of 892.86 g/mol. Its IUPAC name is ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
PubChem CID155577533
Molecular FormulaC42H30F6N6O6S2
Molecular Weight892.86 g/mol
Exact Mass892.16
IUPAC Nameethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(C(F)(F)F)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3cccc(C(F)(F)F)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C42H30F6N6O6S2/c1-3-59-39(57)33-31(29-21(41(43,44)45)7-5-9-27(29)61-33)37-51-23-17-19(35(49)55)11-13-25(23)53(37)15-16-54-26-14-12-20(36(50)56)18-24(26)52-38(54)32-30-22(42(46,47)48)8-6-10-28(30)62-34(32)40(58)60-4-2/h5-14,17-18H,3-4,15-16H2,1-2H3,(H2,49,55)(H2,50,56)
InChIKeyHRYVKGLEOBVFQT-UHFFFAOYSA-N
XLogP9.44
TPSA174.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.86
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate (CID 155577533) is ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(C(F)(F)F)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3cccc(C(F)(F)F)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is HRYVKGLEOBVFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F6N6O6S2/c1-3-59-39(57)33-31(29-21(41(43,44)45)7-5-9-27(29)61-33)37-51-23-17-19(35(49)55)11-13-25(23)53(37)15-16-54-26-14-12-20(36(50)56)18-24(26)52-38(54)32-30-22(42(46,47)48)8-6-10-28(30)62-34(32)40(58)60-4-2/h5-14,17-18H,3-4,15-16H2,1-2H3,(H2,49,55)(H2,50,56).
What are the key properties of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 892.86 g/mol, XLogP of 9.44, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).