About 6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 25031357) has the molecular formula C35H31N3O3S
and a molecular weight of 573.72 g/mol. Its IUPAC name is 6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
Molecular Properties
| Compound Name | 6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid |
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| PubChem CID | 25031357 |
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| Molecular Formula | C35H31N3O3S |
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| Molecular Weight | 573.72 g/mol |
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| Exact Mass | 573.21 |
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| IUPAC Name | 6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid |
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| SMILES | COc1ccccc1-c1ccc2cc(-c3c(C4CCCCC4)c4sc(C(=O)O)cc4n3Cc3ccncc3)ccc2n1 |
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| InChI | InChI=1S/C35H31N3O3S/c1-41-30-10-6-5-9-26(30)28-14-11-24-19-25(12-13-27(24)37-28)33-32(23-7-3-2-4-8-23)34-29(20-31(42-34)35(39)40)38(33)21-22-15-17-36-18-16-22/h5-6,9-20,23H,2-4,7-8,21H2,1H3,(H,39,40) |
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| InChIKey | ADYDPPUKZNKPBX-UHFFFAOYSA-N |
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| XLogP | 8.78 |
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| TPSA | 77.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.72 |
| LogP ≤ 5 | 8.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 25031357) is 6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is COc1ccccc1-c1ccc2cc(-c3c(C4CCCCC4)c4sc(C(=O)O)cc4n3Cc3ccncc3)ccc2n1.
What is the InChIKey of 6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is ADYDPPUKZNKPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O3S/c1-41-30-10-6-5-9-26(30)28-14-11-24-19-25(12-13-27(24)37-28)33-32(23-7-3-2-4-8-23)34-29(20-31(42-34)35(39)40)38(33)21-22-15-17-36-18-16-22/h5-6,9-20,23H,2-4,7-8,21H2,1H3,(H,39,40).
What are the key properties of 6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 573.72 g/mol, XLogP of 8.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 25031357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).