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

C36H22Cl2N6O6S2 — CID 155577539

IUPAC3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3cccc(Cl)c13)n2CCn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C36H22Cl2N6O6S2/c37-17-3-1-5-23-25(17)27(29(51-23)35(47)48)33-41-19-13-15(31(39)45)7-9-21(19)43(33)11-12-44-22-10-8-16(32(40)46)14-20(22)42-34(44)28-26-18(38)4-2-6-24(26)52-30(28)36(49)50/h1-10,13-14H,11-12H2,(H2,39,45)(H2,40,46)(H,47,48)(H,49,50)
InChIKeyGEKUUMRPOXMHLD-UHFFFAOYSA-N
MW769.65 g/mol
LogP7.75
Rot. Bonds9

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

3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 155577539) has the molecular formula C36H22Cl2N6O6S2 and a molecular weight of 769.65 g/mol. Its IUPAC name is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID155577539
Molecular FormulaC36H22Cl2N6O6S2
Molecular Weight769.65 g/mol
Exact Mass768.04
IUPAC Name3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3cccc(Cl)c13)n2CCn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C36H22Cl2N6O6S2/c37-17-3-1-5-23-25(17)27(29(51-23)35(47)48)33-41-19-13-15(31(39)45)7-9-21(19)43(33)11-12-44-22-10-8-16(32(40)46)14-20(22)42-34(44)28-26-18(38)4-2-6-24(26)52-30(28)36(49)50/h1-10,13-14H,11-12H2,(H2,39,45)(H2,40,46)(H,47,48)(H,49,50)
InChIKeyGEKUUMRPOXMHLD-UHFFFAOYSA-N
XLogP7.75
TPSA196.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.65
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid (CID 155577539) is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid is NC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3cccc(Cl)c13)n2CCn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is GEKUUMRPOXMHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22Cl2N6O6S2/c37-17-3-1-5-23-25(17)27(29(51-23)35(47)48)33-41-19-13-15(31(39)45)7-9-21(19)43(33)11-12-44-22-10-8-16(32(40)46)14-20(22)42-34(44)28-26-18(38)4-2-6-24(26)52-30(28)36(49)50/h1-10,13-14H,11-12H2,(H2,39,45)(H2,40,46)(H,47,48)(H,49,50).
What are the key properties of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid?
3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 769.65 g/mol, XLogP of 7.75, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).