About 5-chloro-N-[1-methoxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide
5-chloro-N-[1-methoxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 20824144) has the molecular formula C27H23ClN4O3S
and a molecular weight of 519.03 g/mol. Its IUPAC name is 5-chloro-N-[1-methoxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-chloro-N-[1-methoxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide |
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| PubChem CID | 20824144 |
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| Molecular Formula | C27H23ClN4O3S |
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| Molecular Weight | 519.03 g/mol |
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| Exact Mass | 518.12 |
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| IUPAC Name | 5-chloro-N-[1-methoxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide |
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| SMILES | COC1c2cccc(NC(=O)c3ccc(Cl)s3)c2C(=O)N1Cc1cccc(CNc2ccccn2)c1 |
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| InChI | InChI=1S/C27H23ClN4O3S/c1-35-27-19-8-5-9-20(31-25(33)21-11-12-22(28)36-21)24(19)26(34)32(27)16-18-7-4-6-17(14-18)15-30-23-10-2-3-13-29-23/h2-14,27H,15-16H2,1H3,(H,29,30)(H,31,33) |
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| InChIKey | RVLPOJJLKLDZKF-UHFFFAOYSA-N |
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| XLogP | 5.96 |
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| TPSA | 83.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.03 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-N-[1-methoxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-methoxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide (CID 20824144) is 5-chloro-N-[1-methoxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-methoxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-methoxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide is COC1c2cccc(NC(=O)c3ccc(Cl)s3)c2C(=O)N1Cc1cccc(CNc2ccccn2)c1.
What is the InChIKey of 5-chloro-N-[1-methoxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is RVLPOJJLKLDZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3S/c1-35-27-19-8-5-9-20(31-25(33)21-11-12-22(28)36-21)24(19)26(34)32(27)16-18-7-4-6-17(14-18)15-30-23-10-2-3-13-29-23/h2-14,27H,15-16H2,1H3,(H,29,30)(H,31,33).
What are the key properties of 5-chloro-N-[1-methoxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[1-methoxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 519.03 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-methoxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 20824144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).