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

C36H24N6O6S2 — CID 155577559

IUPAC3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3ccccc13)n2CCn1c(-c2c(C(=O)O)sc3ccccc23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C36H24N6O6S2/c37-31(43)17-9-11-23-21(15-17)39-33(27-19-5-1-3-7-25(19)49-29(27)35(45)46)41(23)13-14-42-24-12-10-18(32(38)44)16-22(24)40-34(42)28-20-6-2-4-8-26(20)50-30(28)36(47)48/h1-12,15-16H,13-14H2,(H2,37,43)(H2,38,44)(H,45,46)(H,47,48)
InChIKeyUZXLUJRNEPXBSH-UHFFFAOYSA-N
MW700.76 g/mol
LogP6.44
Rot. Bonds9

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

3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-1-benzothiophene-2-carboxylic acid (PubChem CID 155577559) has the molecular formula C36H24N6O6S2 and a molecular weight of 700.76 g/mol. Its IUPAC name is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-1-benzothiophene-2-carboxylic acid
PubChem CID155577559
Molecular FormulaC36H24N6O6S2
Molecular Weight700.76 g/mol
Exact Mass700.12
IUPAC Name3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3ccccc13)n2CCn1c(-c2c(C(=O)O)sc3ccccc23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C36H24N6O6S2/c37-31(43)17-9-11-23-21(15-17)39-33(27-19-5-1-3-7-25(19)49-29(27)35(45)46)41(23)13-14-42-24-12-10-18(32(38)44)16-22(24)40-34(42)28-20-6-2-4-8-26(20)50-30(28)36(47)48/h1-12,15-16H,13-14H2,(H2,37,43)(H2,38,44)(H,45,46)(H,47,48)
InChIKeyUZXLUJRNEPXBSH-UHFFFAOYSA-N
XLogP6.44
TPSA196.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.76
LogP ≤ 56.44
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-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-1-benzothiophene-2-carboxylic acid (CID 155577559) is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-1-benzothiophene-2-carboxylic acid is NC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3ccccc13)n2CCn1c(-c2c(C(=O)O)sc3ccccc23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is UZXLUJRNEPXBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N6O6S2/c37-31(43)17-9-11-23-21(15-17)39-33(27-19-5-1-3-7-25(19)49-29(27)35(45)46)41(23)13-14-42-24-12-10-18(32(38)44)16-22(24)40-34(42)28-20-6-2-4-8-26(20)50-30(28)36(47)48/h1-12,15-16H,13-14H2,(H2,37,43)(H2,38,44)(H,45,46)(H,47,48).
What are the key properties of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-1-benzothiophene-2-carboxylic acid?
3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 700.76 g/mol, XLogP of 6.44, 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-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).