About 3-(carboxymethoxy)-4-chloro-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid
3-(carboxymethoxy)-4-chloro-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835643) has the molecular formula C26H24ClN3O9S
and a molecular weight of 590.01 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-(carboxymethoxy)-4-chloro-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid |
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| PubChem CID | 68835643 |
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| Molecular Formula | C26H24ClN3O9S |
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| Molecular Weight | 590.01 g/mol |
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| Exact Mass | 589.09 |
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| IUPAC Name | 3-(carboxymethoxy)-4-chloro-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid |
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| SMILES | O=C(O)COc1c(C(=O)O)sc(-c2cccc(OC(C(=O)N(c3ccccc3)[N+](=O)[O-])C3CCNCC3)c2)c1Cl |
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| InChI | InChI=1S/C26H24ClN3O9S/c27-20-22(38-14-19(31)32)24(26(34)35)40-23(20)16-5-4-8-18(13-16)39-21(15-9-11-28-12-10-15)25(33)29(30(36)37)17-6-2-1-3-7-17/h1-8,13,15,21,28H,9-12,14H2,(H,31,32)(H,34,35) |
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| InChIKey | ONGUCINJFJRNAG-UHFFFAOYSA-N |
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| XLogP | 4.20 |
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| TPSA | 168.54 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 590.01 |
| LogP ≤ 5 | 4.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid (CID 68835643) is 3-(carboxymethoxy)-4-chloro-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(OC(C(=O)N(c3ccccc3)[N+](=O)[O-])C3CCNCC3)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?
The InChIKey is ONGUCINJFJRNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O9S/c27-20-22(38-14-19(31)32)24(26(34)35)40-23(20)16-5-4-8-18(13-16)39-21(15-9-11-28-12-10-15)25(33)29(30(36)37)17-6-2-1-3-7-17/h1-8,13,15,21,28H,9-12,14H2,(H,31,32)(H,34,35).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 590.01 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[2-(N-nitroanilino)-2-oxo-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).