About benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate
benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate (PubChem CID 25270924) has the molecular formula C30H27FN4O4S
and a molecular weight of 558.64 g/mol. Its IUPAC name is benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate |
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| PubChem CID | 25270924 |
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| Molecular Formula | C30H27FN4O4S |
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| Molecular Weight | 558.64 g/mol |
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| Exact Mass | 558.17 |
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| IUPAC Name | benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate |
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| SMILES | COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)OCc5ccccc5)cc4F)c3s2)nc1 |
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| InChI | InChI=1S/C30H27FN4O4S/c1-37-14-13-32-17-21-7-9-24(34-18-21)28-16-25-29(40-28)27(11-12-33-25)39-26-10-8-22(15-23(26)31)35-30(36)38-19-20-5-3-2-4-6-20/h2-12,15-16,18,32H,13-14,17,19H2,1H3,(H,35,36) |
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| InChIKey | CWWGCYXQVWTHDQ-UHFFFAOYSA-N |
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| XLogP | 6.77 |
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| TPSA | 94.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.64 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate?
The IUPAC name of benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate (CID 25270924) is benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate.
What is the SMILES notation for benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate?
The canonical SMILES for benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)OCc5ccccc5)cc4F)c3s2)nc1.
What is the InChIKey of benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate?
The InChIKey is CWWGCYXQVWTHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4S/c1-37-14-13-32-17-21-7-9-24(34-18-21)28-16-25-29(40-28)27(11-12-33-25)39-26-10-8-22(15-23(26)31)35-30(36)38-19-20-5-3-2-4-6-20/h2-12,15-16,18,32H,13-14,17,19H2,1H3,(H,35,36).
What are the key properties of benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate?
benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate has a molecular weight of 558.64 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate is sourced from PubChem (CID 25270924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).