About 2-(1H-benzimidazol-2-yl)-N-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetamide
2-(1H-benzimidazol-2-yl)-N-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetamide (PubChem CID 58949492) has the molecular formula C33H26FN5O4S
and a molecular weight of 607.67 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetamide.
Molecular Properties
| Compound Name | 2-(1H-benzimidazol-2-yl)-N-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetamide |
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| PubChem CID | 58949492 |
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| Molecular Formula | C33H26FN5O4S |
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| Molecular Weight | 607.67 g/mol |
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| Exact Mass | 607.17 |
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| IUPAC Name | 2-(1H-benzimidazol-2-yl)-N-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetamide |
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| SMILES | O=C(Cc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccnc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)sc23)c(F)c1 |
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| InChI | InChI=1S/C33H26FN5O4S/c34-23-17-22(36-31(40)19-30-37-24-3-1-2-4-25(24)38-30)9-10-27(23)43-28-11-12-35-26-18-29(44-32(26)28)20-5-7-21(8-6-20)33(41)39-13-15-42-16-14-39/h1-12,17-18H,13-16,19H2,(H,36,40)(H,37,38) |
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| InChIKey | YNSXTXDAJMAZNL-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 109.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 607.67 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetamide (CID 58949492) is 2-(1H-benzimidazol-2-yl)-N-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetamide is O=C(Cc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccnc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)sc23)c(F)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetamide?
The InChIKey is YNSXTXDAJMAZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN5O4S/c34-23-17-22(36-31(40)19-30-37-24-3-1-2-4-25(24)38-30)9-10-27(23)43-28-11-12-35-26-18-29(44-32(26)28)20-5-7-21(8-6-20)33(41)39-13-15-42-16-14-39/h1-12,17-18H,13-16,19H2,(H,36,40)(H,37,38).
What are the key properties of 2-(1H-benzimidazol-2-yl)-N-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetamide?
2-(1H-benzimidazol-2-yl)-N-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetamide has a molecular weight of 607.67 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-N-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetamide is sourced from PubChem (CID 58949492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).