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

C39H28Cl2F2N6O4S2 — CID 166050451

About ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethyl-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-ethyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 166050451) has the molecular formula C39H28Cl2F2N6O4S2 and a molecular weight of 817.73 g/mol. Its IUPAC name is ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate
• PubChem CID: 166050451
• Molecular Formula: C39H28Cl2F2N6O4S2
• Molecular Weight: 817.73 g/mol
• Exact Mass: 816.10
• IUPAC Name: ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc2c(F)ccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(CC)sc3c(F)ccc(Cl)c23)nc2cc(C(N)=O)ccc21
• InChI: InChI=1S/C39H28Cl2F2N6O4S2/c1-3-27-30(28-19(40)7-9-21(42)32(28)54-27)37-46-23-15-17(35(44)50)5-11-25(23)48(37)13-14-49-26-12-6-18(36(45)51)16-24(26)47-38(49)31-29-20(41)8-10-22(43)33(29)55-34(31)39(52)53-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,44,50)(H2,45,51)
• InChIKey: WNBWJPWNJVPXPI-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 148.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.73
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethyl-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-ethyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate (CID 166050451) is ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethyl-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-ethyl-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-ethyl-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(CC)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-ethyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate?

The InChIKey is WNBWJPWNJVPXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28Cl2F2N6O4S2/c1-3-27-30(28-19(40)7-9-21(42)32(28)54-27)37-46-23-15-17(35(44)50)5-11-25(23)48(37)13-14-49-26-12-6-18(36(45)51)16-24(26)47-38(49)31-29-20(41)8-10-22(43)33(29)55-34(31)39(52)53-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,44,50)(H2,45,51).

What are the key properties of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethyl-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-ethyl-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 817.73 g/mol, XLogP of 9.37, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethyl-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 166050451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).