About N-[2-formyl-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophen-3-yl]-4-methyl-N-propan-2-ylcyclohexane-1-carboxamide
N-[2-formyl-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophen-3-yl]-4-methyl-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 89187692) has the molecular formula C29H30N2O3S
and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[2-formyl-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophen-3-yl]-4-methyl-N-propan-2-ylcyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | N-[2-formyl-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophen-3-yl]-4-methyl-N-propan-2-ylcyclohexane-1-carboxamide |
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| PubChem CID | 89187692 |
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| Molecular Formula | C29H30N2O3S |
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| Molecular Weight | 486.64 g/mol |
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| Exact Mass | 486.20 |
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| IUPAC Name | N-[2-formyl-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophen-3-yl]-4-methyl-N-propan-2-ylcyclohexane-1-carboxamide |
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| SMILES | CC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5ncccc5o4)cc3)sc2C=O)C(C)C)CC1 |
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| InChI | InChI=1S/C29H30N2O3S/c1-18(2)31(29(33)22-8-6-19(3)7-9-22)24-16-27(35-28(24)17-32)21-12-10-20(11-13-21)26-15-23-25(34-26)5-4-14-30-23/h4-5,10-19,22H,6-9H2,1-3H3 |
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| InChIKey | DULQABLQOBKHQB-UHFFFAOYSA-N |
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| XLogP | 7.60 |
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| TPSA | 63.41 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.64 |
| LogP ≤ 5 | 7.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-formyl-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophen-3-yl]-4-methyl-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of N-[2-formyl-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophen-3-yl]-4-methyl-N-propan-2-ylcyclohexane-1-carboxamide (CID 89187692) is N-[2-formyl-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophen-3-yl]-4-methyl-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-formyl-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophen-3-yl]-4-methyl-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for N-[2-formyl-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophen-3-yl]-4-methyl-N-propan-2-ylcyclohexane-1-carboxamide is CC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5ncccc5o4)cc3)sc2C=O)C(C)C)CC1.
What is the InChIKey of N-[2-formyl-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophen-3-yl]-4-methyl-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is DULQABLQOBKHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-18(2)31(29(33)22-8-6-19(3)7-9-22)24-16-27(35-28(24)17-32)21-12-10-20(11-13-21)26-15-23-25(34-26)5-4-14-30-23/h4-5,10-19,22H,6-9H2,1-3H3.
What are the key properties of N-[2-formyl-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophen-3-yl]-4-methyl-N-propan-2-ylcyclohexane-1-carboxamide?
N-[2-formyl-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophen-3-yl]-4-methyl-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-formyl-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophen-3-yl]-4-methyl-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 89187692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).