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

C40H30Cl2N6O6S2 — CID 155577493

IUPACethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C40H30Cl2N6O6S2/c1-3-53-39(51)33-31(29-21(41)7-5-9-27(29)55-33)37-45-23-17-19(35(43)49)11-13-25(23)47(37)15-16-48-26-14-12-20(36(44)50)18-24(26)46-38(48)32-30-22(42)8-6-10-28(30)56-34(32)40(52)54-4-2/h5-14,17-18H,3-4,15-16H2,1-2H3,(H2,43,49)(H2,44,50)
InChIKeyXDJYFHYHCJUUAQ-UHFFFAOYSA-N
MW825.76 g/mol
LogP8.71
Rot. Bonds11

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

ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate (PubChem CID 155577493) has the molecular formula C40H30Cl2N6O6S2 and a molecular weight of 825.76 g/mol. Its IUPAC name is ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate
PubChem CID155577493
Molecular FormulaC40H30Cl2N6O6S2
Molecular Weight825.76 g/mol
Exact Mass824.10
IUPAC Nameethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C40H30Cl2N6O6S2/c1-3-53-39(51)33-31(29-21(41)7-5-9-27(29)55-33)37-45-23-17-19(35(43)49)11-13-25(23)47(37)15-16-48-26-14-12-20(36(44)50)18-24(26)46-38(48)32-30-22(42)8-6-10-28(30)56-34(32)40(52)54-4-2/h5-14,17-18H,3-4,15-16H2,1-2H3,(H2,43,49)(H2,44,50)
InChIKeyXDJYFHYHCJUUAQ-UHFFFAOYSA-N
XLogP8.71
TPSA174.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.76
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-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-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate (CID 155577493) is ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is XDJYFHYHCJUUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30Cl2N6O6S2/c1-3-53-39(51)33-31(29-21(41)7-5-9-27(29)55-33)37-45-23-17-19(35(43)49)11-13-25(23)47(37)15-16-48-26-14-12-20(36(44)50)18-24(26)46-38(48)32-30-22(42)8-6-10-28(30)56-34(32)40(52)54-4-2/h5-14,17-18H,3-4,15-16H2,1-2H3,(H2,43,49)(H2,44,50).
What are the key properties of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate?
ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 825.76 g/mol, XLogP of 8.71, 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-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).