3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid
C38H28N6O6S2 — CID 155577516
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1cccc2sc(C(=O)O)c(-c3nc4cc(C(N)=O)ccc4n3CCn3c(-c4c(C(=O)O)sc5cccc(C)c45)nc4cc(C(N)=O)ccc43)c12
InChIInChI=1S/C38H28N6O6S2/c1-17-5-3-7-25-27(17)29(31(51-25)37(47)48)35-41-21-15-19(33(39)45)9-11-23(21)43(35)13-14-44-24-12-10-20(34(40)46)16-22(24)42-36(44)30-28-18(2)6-4-8-26(28)52-32(30)38(49)50/h3-12,15-16H,13-14H2,1-2H3,(H2,39,45)(H2,40,46)(H,47,48)(H,49,50)
InChIKeyBRFZYSIBCOZQHT-UHFFFAOYSA-N
MW728.81 g/mol
LogP7.06
Rot. Bonds9
About 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid
3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 155577516) has the molecular formula C38H28N6O6S2 and a molecular weight of 728.81 g/mol. Its IUPAC name is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid |
|---|---|
| PubChem CID | 155577516 |
| Molecular Formula | C38H28N6O6S2 |
| Molecular Weight | 728.81 g/mol |
| Exact Mass | 728.15 |
| IUPAC Name | 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid |
| SMILES | Cc1cccc2sc(C(=O)O)c(-c3nc4cc(C(N)=O)ccc4n3CCn3c(-c4c(C(=O)O)sc5cccc(C)c45)nc4cc(C(N)=O)ccc43)c12 |
| InChI | InChI=1S/C38H28N6O6S2/c1-17-5-3-7-25-27(17)29(31(51-25)37(47)48)35-41-21-15-19(33(39)45)9-11-23(21)43(35)13-14-44-24-12-10-20(34(40)46)16-22(24)42-36(44)30-28-18(2)6-4-8-26(28)52-32(30)38(49)50/h3-12,15-16H,13-14H2,1-2H3,(H2,39,45)(H2,40,46)(H,47,48)(H,49,50) |
| InChIKey | BRFZYSIBCOZQHT-UHFFFAOYSA-N |
| XLogP | 7.06 |
| TPSA | 196.42 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 52 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 728.81 |
| LogP ≤ 5 | 7.06 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid (CID 155577516) is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid is Cc1cccc2sc(C(=O)O)c(-c3nc4cc(C(N)=O)ccc4n3CCn3c(-c4c(C(=O)O)sc5cccc(C)c45)nc4cc(C(N)=O)ccc43)c12.
What is the InChIKey of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is BRFZYSIBCOZQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N6O6S2/c1-17-5-3-7-25-27(17)29(31(51-25)37(47)48)35-41-21-15-19(33(39)45)9-11-23(21)43(35)13-14-44-24-12-10-20(34(40)46)16-22(24)42-36(44)30-28-18(2)6-4-8-26(28)52-32(30)38(49)50/h3-12,15-16H,13-14H2,1-2H3,(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-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid?
3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 728.81 g/mol, XLogP of 7.06, 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-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155577516 — identifiers, structure, computed properties (public domain)
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