About 4-[4-carbamoyl-3-(2-methylpropoxy)phenyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
4-[4-carbamoyl-3-(2-methylpropoxy)phenyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 122454297) has the molecular formula C28H26N4O4S
and a molecular weight of 514.61 g/mol. Its IUPAC name is 4-[4-carbamoyl-3-(2-methylpropoxy)phenyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
Molecular Properties
| Compound Name | 4-[4-carbamoyl-3-(2-methylpropoxy)phenyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid |
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| PubChem CID | 122454297 |
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| Molecular Formula | C28H26N4O4S |
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| Molecular Weight | 514.61 g/mol |
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| Exact Mass | 514.17 |
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| IUPAC Name | 4-[4-carbamoyl-3-(2-methylpropoxy)phenyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid |
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| SMILES | Cc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)O)cc2n1-c1ccc(C(N)=O)c(OCC(C)C)c1 |
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| InChI | InChI=1S/C28H26N4O4S/c1-16(2)14-36-24-11-19(5-7-21(24)27(29)33)32-22(12-25-23(32)13-26(37-25)28(34)35)20-6-4-18(10-17(20)3)31-9-8-30-15-31/h4-13,15-16H,14H2,1-3H3,(H2,29,33)(H,34,35) |
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| InChIKey | STBCXJJWBFCCRD-UHFFFAOYSA-N |
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| XLogP | 5.69 |
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| TPSA | 112.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.61 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-carbamoyl-3-(2-methylpropoxy)phenyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-[4-carbamoyl-3-(2-methylpropoxy)phenyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 122454297) is 4-[4-carbamoyl-3-(2-methylpropoxy)phenyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[4-carbamoyl-3-(2-methylpropoxy)phenyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[4-carbamoyl-3-(2-methylpropoxy)phenyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is Cc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)O)cc2n1-c1ccc(C(N)=O)c(OCC(C)C)c1.
What is the InChIKey of 4-[4-carbamoyl-3-(2-methylpropoxy)phenyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is STBCXJJWBFCCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-16(2)14-36-24-11-19(5-7-21(24)27(29)33)32-22(12-25-23(32)13-26(37-25)28(34)35)20-6-4-18(10-17(20)3)31-9-8-30-15-31/h4-13,15-16H,14H2,1-3H3,(H2,29,33)(H,34,35).
What are the key properties of 4-[4-carbamoyl-3-(2-methylpropoxy)phenyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
4-[4-carbamoyl-3-(2-methylpropoxy)phenyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 514.61 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carbamoyl-3-(2-methylpropoxy)phenyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 122454297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).