About [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (PubChem CID 129061529) has the molecular formula C32H29N3O4S2
and a molecular weight of 583.74 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.
Molecular Properties
| Compound Name | [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate |
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| PubChem CID | 129061529 |
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| Molecular Formula | C32H29N3O4S2 |
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| Molecular Weight | 583.74 g/mol |
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| Exact Mass | 583.16 |
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| IUPAC Name | [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate |
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| SMILES | CCCCCCc1cc(C)sc1-c1cc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)cs1 |
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| InChI | InChI=1S/C32H29N3O4S2/c1-3-4-5-6-7-23-12-21(2)41-32(23)31-14-24(18-40-31)22-8-10-33-27(13-22)29-16-26(39-20-37)17-30(35-29)28-15-25(38-19-36)9-11-34-28/h8-20H,3-7H2,1-2H3 |
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| InChIKey | BTLMVVPMIZBQGJ-UHFFFAOYSA-N |
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| XLogP | 8.16 |
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| TPSA | 91.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.74 |
| LogP ≤ 5 | 8.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The IUPAC name of [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (CID 129061529) is [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.
What is the SMILES notation for [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The canonical SMILES for [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is CCCCCCc1cc(C)sc1-c1cc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)cs1.
What is the InChIKey of [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The InChIKey is BTLMVVPMIZBQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4S2/c1-3-4-5-6-7-23-12-21(2)41-32(23)31-14-24(18-40-31)22-8-10-33-27(13-22)29-16-26(39-20-37)17-30(35-29)28-15-25(38-19-36)9-11-34-28/h8-20H,3-7H2,1-2H3.
What are the key properties of [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate has a molecular weight of 583.74 g/mol, XLogP of 8.16, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is sourced from PubChem (CID 129061529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).