About N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide
N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 68997030) has the molecular formula C28H30N4O4S
and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide |
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| PubChem CID | 68997030 |
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| Molecular Formula | C28H30N4O4S |
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| Molecular Weight | 518.64 g/mol |
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| Exact Mass | 518.20 |
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| IUPAC Name | N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide |
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| SMILES | COc1cc(/C=C/c2n[nH]c3ccccc23)c(NC(=O)c2sccc2C)cc1OCCN1CCOCC1 |
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| InChI | InChI=1S/C28H30N4O4S/c1-19-9-16-37-27(19)28(33)29-24-18-26(36-15-12-32-10-13-35-14-11-32)25(34-2)17-20(24)7-8-23-21-5-3-4-6-22(21)30-31-23/h3-9,16-18H,10-15H2,1-2H3,(H,29,33)(H,30,31)/b8-7+ |
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| InChIKey | KRMZAAKGQDMTIJ-BQYQJAHWSA-N |
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| XLogP | 5.08 |
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| TPSA | 88.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.64 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide (CID 68997030) is N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide is COc1cc(/C=C/c2n[nH]c3ccccc23)c(NC(=O)c2sccc2C)cc1OCCN1CCOCC1.
What is the InChIKey of N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is KRMZAAKGQDMTIJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-19-9-16-37-27(19)28(33)29-24-18-26(36-15-12-32-10-13-35-14-11-32)25(34-2)17-20(24)7-8-23-21-5-3-4-6-22(21)30-31-23/h3-9,16-18H,10-15H2,1-2H3,(H,29,33)(H,30,31)/b8-7+.
What are the key properties of N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide?
N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 68997030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).