About 8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2967744) has the molecular formula C28H26N6O5S
and a molecular weight of 558.62 g/mol. Its IUPAC name is 8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
Molecular Properties
| Compound Name | 8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid |
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| PubChem CID | 2967744 |
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| Molecular Formula | C28H26N6O5S |
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| Molecular Weight | 558.62 g/mol |
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| Exact Mass | 558.17 |
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| IUPAC Name | 8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid |
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| SMILES | CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc5oc6ccccc6c5cc4OC)CC3)nc21 |
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| InChI | InChI=1S/C28H26N6O5S/c1-3-32-15-19(26(36)37)24(35)18-14-29-27(31-25(18)32)33-8-10-34(11-9-33)28(40)30-20-13-22-17(12-23(20)38-2)16-6-4-5-7-21(16)39-22/h4-7,12-15H,3,8-11H2,1-2H3,(H,30,40)(H,36,37) |
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| InChIKey | RLDHZDLWWBILNU-UHFFFAOYSA-N |
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| XLogP | 3.94 |
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| TPSA | 125.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.62 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze 8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 2967744) is 8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc5oc6ccccc6c5cc4OC)CC3)nc21.
What is the InChIKey of 8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is RLDHZDLWWBILNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O5S/c1-3-32-15-19(26(36)37)24(35)18-14-29-27(31-25(18)32)33-8-10-34(11-9-33)28(40)30-20-13-22-17(12-23(20)38-2)16-6-4-5-7-21(16)39-22/h4-7,12-15H,3,8-11H2,1-2H3,(H,30,40)(H,36,37).
What are the key properties of 8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 558.62 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2967744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).