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

C35H20Cl2F2N6O4S2 — CID 166050446

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

3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 166050446) has the molecular formula C35H20Cl2F2N6O4S2 and a molecular weight of 761.62 g/mol. Its IUPAC name is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid
• PubChem CID: 166050446
• Molecular Formula: C35H20Cl2F2N6O4S2
• Molecular Weight: 761.62 g/mol
• Exact Mass: 760.03
• IUPAC Name: 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid
• SMILES: NC(=O)c1ccc2c(c1)nc(-c1csc3c(F)ccc(Cl)c13)n2CCn1c(-c2c(C(=O)O)sc3c(F)ccc(Cl)c23)nc2cc(C(N)=O)ccc21
• InChI: InChI=1S/C35H20Cl2F2N6O4S2/c36-17-3-5-19(38)28-25(17)16(13-50-28)33-42-21-11-14(31(40)46)1-7-23(21)44(33)9-10-45-24-8-2-15(32(41)47)12-22(24)43-34(45)27-26-18(37)4-6-20(39)29(26)51-30(27)35(48)49/h1-8,11-13H,9-10H2,(H2,40,46)(H2,41,47)(H,48,49)
• InChIKey: HGMYLGHTMUWANZ-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 159.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.62
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid (CID 166050446) is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid is NC(=O)c1ccc2c(c1)nc(-c1csc3c(F)ccc(Cl)c13)n2CCn1c(-c2c(C(=O)O)sc3c(F)ccc(Cl)c23)nc2cc(C(N)=O)ccc21.

What is the InChIKey of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid?

The InChIKey is HGMYLGHTMUWANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20Cl2F2N6O4S2/c36-17-3-5-19(38)28-25(17)16(13-50-28)33-42-21-11-14(31(40)46)1-7-23(21)44(33)9-10-45-24-8-2-15(32(41)47)12-22(24)43-34(45)27-26-18(37)4-6-20(39)29(26)51-30(27)35(48)49/h1-8,11-13H,9-10H2,(H2,40,46)(H2,41,47)(H,48,49).

What are the key properties of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid?

3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 761.62 g/mol, XLogP of 8.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 166050446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).