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

C38H26Cl2N6O6S2 — CID 155577565

IUPAC3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3cccc(Cl)c13)n2CCCCn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C38H26Cl2N6O6S2/c39-19-5-3-7-25-27(19)29(31(53-25)37(49)50)35-43-21-15-17(33(41)47)9-11-23(21)45(35)13-1-2-14-46-24-12-10-18(34(42)48)16-22(24)44-36(46)30-28-20(40)6-4-8-26(28)54-32(30)38(51)52/h3-12,15-16H,1-2,13-14H2,(H2,41,47)(H2,42,48)(H,49,50)(H,51,52)
InChIKeyBSFGGTGVSWLWHR-UHFFFAOYSA-N
MW797.70 g/mol
LogP8.53
Rot. Bonds11

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

3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 155577565) has the molecular formula C38H26Cl2N6O6S2 and a molecular weight of 797.70 g/mol. Its IUPAC name is 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID155577565
Molecular FormulaC38H26Cl2N6O6S2
Molecular Weight797.70 g/mol
Exact Mass796.07
IUPAC Name3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3cccc(Cl)c13)n2CCCCn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C38H26Cl2N6O6S2/c39-19-5-3-7-25-27(19)29(31(53-25)37(49)50)35-43-21-15-17(33(41)47)9-11-23(21)45(35)13-1-2-14-46-24-12-10-18(34(42)48)16-22(24)44-36(46)30-28-20(40)6-4-8-26(28)54-32(30)38(51)52/h3-12,15-16H,1-2,13-14H2,(H2,41,47)(H2,42,48)(H,49,50)(H,51,52)
InChIKeyBSFGGTGVSWLWHR-UHFFFAOYSA-N
XLogP8.53
TPSA196.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.70
LogP ≤ 58.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid (CID 155577565) is 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid is NC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3cccc(Cl)c13)n2CCCCn1c(-c2c(C(=O)O)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is BSFGGTGVSWLWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26Cl2N6O6S2/c39-19-5-3-7-25-27(19)29(31(53-25)37(49)50)35-43-21-15-17(33(41)47)9-11-23(21)45(35)13-1-2-14-46-24-12-10-18(34(42)48)16-22(24)44-36(46)30-28-20(40)6-4-8-26(28)54-32(30)38(51)52/h3-12,15-16H,1-2,13-14H2,(H2,41,47)(H2,42,48)(H,49,50)(H,51,52).
What are the key properties of 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid?
3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 797.70 g/mol, XLogP of 8.53, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(2-carboxy-4-chloro-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).