ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate

C40H28Cl2F2N6O6S2 — CID 155577529

IUPACethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)ccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3c(F)ccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C40H28Cl2F2N6O6S2/c1-3-55-39(53)33-29(27-19(41)7-9-21(43)31(27)57-33)37-47-23-15-17(35(45)51)5-11-25(23)49(37)13-14-50-26-12-6-18(36(46)52)16-24(26)48-38(50)30-28-20(42)8-10-22(44)32(28)58-34(30)40(54)56-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,45,51)(H2,46,52)
InChIKeyZQFBUGWGCMXJOG-UHFFFAOYSA-N
MW861.74 g/mol
LogP8.99
Rot. Bonds11

About ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 155577529) has the molecular formula C40H28Cl2F2N6O6S2 and a molecular weight of 861.74 g/mol. Its IUPAC name is ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate
PubChem CID155577529
Molecular FormulaC40H28Cl2F2N6O6S2
Molecular Weight861.74 g/mol
Exact Mass860.09
IUPAC Nameethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)ccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3c(F)ccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C40H28Cl2F2N6O6S2/c1-3-55-39(53)33-29(27-19(41)7-9-21(43)31(27)57-33)37-47-23-15-17(35(45)51)5-11-25(23)49(37)13-14-50-26-12-6-18(36(46)52)16-24(26)48-38(50)30-28-20(42)8-10-22(44)32(28)58-34(30)40(54)56-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,45,51)(H2,46,52)
InChIKeyZQFBUGWGCMXJOG-UHFFFAOYSA-N
XLogP8.99
TPSA174.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.74
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate 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 ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate (CID 155577529) is ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(F)ccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3c(F)ccc(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-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is ZQFBUGWGCMXJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28Cl2F2N6O6S2/c1-3-55-39(53)33-29(27-19(41)7-9-21(43)31(27)57-33)37-47-23-15-17(35(45)51)5-11-25(23)49(37)13-14-50-26-12-6-18(36(46)52)16-24(26)48-38(50)30-28-20(42)8-10-22(44)32(28)58-34(30)40(54)56-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,45,51)(H2,46,52).
What are the key properties of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 861.74 g/mol, XLogP of 8.99, 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-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).