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

C40H32N6O8S2 — CID 155577576

IUPAC3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-ethoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-ethoxy-1-benzothiophene-2-carboxylic acid
SMILESCCOc1cccc2sc(C(=O)O)c(-c3nc4cc(C(N)=O)ccc4n3CCn3c(-c4c(C(=O)O)sc5cccc(OCC)c45)nc4cc(C(N)=O)ccc43)c12
InChIInChI=1S/C40H32N6O8S2/c1-3-53-25-7-5-9-27-29(25)31(33(55-27)39(49)50)37-43-21-17-19(35(41)47)11-13-23(21)45(37)15-16-46-24-14-12-20(36(42)48)18-22(24)44-38(46)32-30-26(54-4-2)8-6-10-28(30)56-34(32)40(51)52/h5-14,17-18H,3-4,15-16H2,1-2H3,(H2,41,47)(H2,42,48)(H,49,50)(H,51,52)
InChIKeyQZRJYAJYTKDQGF-UHFFFAOYSA-N
MW788.86 g/mol
LogP7.24
Rot. Bonds13

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

3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-ethoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-ethoxy-1-benzothiophene-2-carboxylic acid (PubChem CID 155577576) has the molecular formula C40H32N6O8S2 and a molecular weight of 788.86 g/mol. Its IUPAC name is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-ethoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-ethoxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-ethoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-ethoxy-1-benzothiophene-2-carboxylic acid
PubChem CID155577576
Molecular FormulaC40H32N6O8S2
Molecular Weight788.86 g/mol
Exact Mass788.17
IUPAC Name3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-ethoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-ethoxy-1-benzothiophene-2-carboxylic acid
SMILESCCOc1cccc2sc(C(=O)O)c(-c3nc4cc(C(N)=O)ccc4n3CCn3c(-c4c(C(=O)O)sc5cccc(OCC)c45)nc4cc(C(N)=O)ccc43)c12
InChIInChI=1S/C40H32N6O8S2/c1-3-53-25-7-5-9-27-29(25)31(33(55-27)39(49)50)37-43-21-17-19(35(41)47)11-13-23(21)45(37)15-16-46-24-14-12-20(36(42)48)18-22(24)44-38(46)32-30-26(54-4-2)8-6-10-28(30)56-34(32)40(51)52/h5-14,17-18H,3-4,15-16H2,1-2H3,(H2,41,47)(H2,42,48)(H,49,50)(H,51,52)
InChIKeyQZRJYAJYTKDQGF-UHFFFAOYSA-N
XLogP7.24
TPSA214.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.86
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-ethoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-ethoxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-ethoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-ethoxy-1-benzothiophene-2-carboxylic acid (CID 155577576) is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-ethoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-ethoxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-ethoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-ethoxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-ethoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-ethoxy-1-benzothiophene-2-carboxylic acid is CCOc1cccc2sc(C(=O)O)c(-c3nc4cc(C(N)=O)ccc4n3CCn3c(-c4c(C(=O)O)sc5cccc(OCC)c45)nc4cc(C(N)=O)ccc43)c12.
What is the InChIKey of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-ethoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-ethoxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is QZRJYAJYTKDQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6O8S2/c1-3-53-25-7-5-9-27-29(25)31(33(55-27)39(49)50)37-43-21-17-19(35(41)47)11-13-23(21)45(37)15-16-46-24-14-12-20(36(42)48)18-22(24)44-38(46)32-30-26(54-4-2)8-6-10-28(30)56-34(32)40(51)52/h5-14,17-18H,3-4,15-16H2,1-2H3,(H2,41,47)(H2,42,48)(H,49,50)(H,51,52).
What are the key properties of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-ethoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-ethoxy-1-benzothiophene-2-carboxylic acid?
3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-ethoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-ethoxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 788.86 g/mol, XLogP of 7.24, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-ethoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-ethoxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).