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

C37H24Cl2N6O6S2 — CID 155577566

IUPAC3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3cccc(Cl)c13)n2CCCn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C37H24Cl2N6O6S2/c38-18-4-1-6-24-26(18)28(30(52-24)36(48)49)34-42-20-14-16(32(40)46)8-10-22(20)44(34)12-3-13-45-23-11-9-17(33(41)47)15-21(23)43-35(45)29-27-19(39)5-2-7-25(27)53-31(29)37(50)51/h1-2,4-11,14-15H,3,12-13H2,(H2,40,46)(H2,41,47)(H,48,49)(H,50,51)
InChIKeyLYUMCIDPALOAJG-UHFFFAOYSA-N
MW783.68 g/mol
LogP8.14
Rot. Bonds10

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

3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 155577566) has the molecular formula C37H24Cl2N6O6S2 and a molecular weight of 783.68 g/mol. Its IUPAC name is 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID155577566
Molecular FormulaC37H24Cl2N6O6S2
Molecular Weight783.68 g/mol
Exact Mass782.06
IUPAC Name3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3cccc(Cl)c13)n2CCCn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C37H24Cl2N6O6S2/c38-18-4-1-6-24-26(18)28(30(52-24)36(48)49)34-42-20-14-16(32(40)46)8-10-22(20)44(34)12-3-13-45-23-11-9-17(33(41)47)15-21(23)43-35(45)29-27-19(39)5-2-7-25(27)53-31(29)37(50)51/h1-2,4-11,14-15H,3,12-13H2,(H2,40,46)(H2,41,47)(H,48,49)(H,50,51)
InChIKeyLYUMCIDPALOAJG-UHFFFAOYSA-N
XLogP8.14
TPSA196.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.68
LogP ≤ 58.14
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-[3-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid (CID 155577566) is 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid is NC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3cccc(Cl)c13)n2CCCn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is LYUMCIDPALOAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24Cl2N6O6S2/c38-18-4-1-6-24-26(18)28(30(52-24)36(48)49)34-42-20-14-16(32(40)46)8-10-22(20)44(34)12-3-13-45-23-11-9-17(33(41)47)15-21(23)43-35(45)29-27-19(39)5-2-7-25(27)53-31(29)37(50)51/h1-2,4-11,14-15H,3,12-13H2,(H2,40,46)(H2,41,47)(H,48,49)(H,50,51).
What are the key properties of 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid?
3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 783.68 g/mol, XLogP of 8.14, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).