About N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethyl)thiophene-2-carboxamide;methanethiol
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethyl)thiophene-2-carboxamide;methanethiol (PubChem CID 143708676) has the molecular formula C27H28N4O2S2
and a molecular weight of 504.68 g/mol. Its IUPAC name is N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethyl)thiophene-2-carboxamide;methanethiol.
Molecular Properties
| Compound Name | N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethyl)thiophene-2-carboxamide;methanethiol |
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| PubChem CID | 143708676 |
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| Molecular Formula | C27H28N4O2S2 |
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| Molecular Weight | 504.68 g/mol |
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| Exact Mass | 504.17 |
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| IUPAC Name | N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethyl)thiophene-2-carboxamide;methanethiol |
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| SMILES | CS.[H]/N=C(/CC(NC(=O)c1ccc(CCc2ccccn2)s1)c1ccccc1O)c1cccnc1 |
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| InChI | InChI=1S/C26H24N4O2S.CH4S/c27-22(18-6-5-14-28-17-18)16-23(21-8-1-2-9-24(21)31)30-26(32)25-13-12-20(33-25)11-10-19-7-3-4-15-29-19;1-2/h1-9,12-15,17,23,27,31H,10-11,16H2,(H,30,32);2H,1H3/b27-22-; |
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| InChIKey | IAQFEVPKPZJOTJ-OUFJFOJPSA-N |
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| XLogP | 5.50 |
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| TPSA | 98.96 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.68 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethyl)thiophene-2-carboxamide;methanethiol?
The IUPAC name of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethyl)thiophene-2-carboxamide;methanethiol (CID 143708676) is N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethyl)thiophene-2-carboxamide;methanethiol.
What is the SMILES notation for N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethyl)thiophene-2-carboxamide;methanethiol?
The canonical SMILES for N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethyl)thiophene-2-carboxamide;methanethiol is CS.[H]/N=C(/CC(NC(=O)c1ccc(CCc2ccccn2)s1)c1ccccc1O)c1cccnc1.
What is the InChIKey of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethyl)thiophene-2-carboxamide;methanethiol?
The InChIKey is IAQFEVPKPZJOTJ-OUFJFOJPSA-N. The full InChI is InChI=1S/C26H24N4O2S.CH4S/c27-22(18-6-5-14-28-17-18)16-23(21-8-1-2-9-24(21)31)30-26(32)25-13-12-20(33-25)11-10-19-7-3-4-15-29-19;1-2/h1-9,12-15,17,23,27,31H,10-11,16H2,(H,30,32);2H,1H3/b27-22-;.
What are the key properties of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethyl)thiophene-2-carboxamide;methanethiol?
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethyl)thiophene-2-carboxamide;methanethiol has a molecular weight of 504.68 g/mol, XLogP of 5.50, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethyl)thiophene-2-carboxamide;methanethiol is sourced from PubChem (CID 143708676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).