About benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-methylphenyl]piperazine-1-carboxylate
benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-methylphenyl]piperazine-1-carboxylate (PubChem CID 130303239) has the molecular formula C30H33N5O3S
and a molecular weight of 543.69 g/mol. Its IUPAC name is benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-methylphenyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-methylphenyl]piperazine-1-carboxylate |
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| PubChem CID | 130303239 |
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| Molecular Formula | C30H33N5O3S |
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| Molecular Weight | 543.69 g/mol |
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| Exact Mass | 543.23 |
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| IUPAC Name | benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-methylphenyl]piperazine-1-carboxylate |
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| SMILES | Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)c(C)c3)sc2n1 |
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| InChI | InChI=1S/C30H33N5O3S/c1-20-18-22(12-13-32-28(36)27-26(31)24-10-8-21(2)33-29(24)39-27)9-11-25(20)34-14-16-35(17-15-34)30(37)38-19-23-6-4-3-5-7-23/h3-11,18H,12-17,19,31H2,1-2H3,(H,32,36) |
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| InChIKey | CLKIQDJRYXYYAJ-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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| TPSA | 100.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.69 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-methylphenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-methylphenyl]piperazine-1-carboxylate (CID 130303239) is benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-methylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-methylphenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-methylphenyl]piperazine-1-carboxylate is Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)c(C)c3)sc2n1.
What is the InChIKey of benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-methylphenyl]piperazine-1-carboxylate?
The InChIKey is CLKIQDJRYXYYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-20-18-22(12-13-32-28(36)27-26(31)24-10-8-21(2)33-29(24)39-27)9-11-25(20)34-14-16-35(17-15-34)30(37)38-19-23-6-4-3-5-7-23/h3-11,18H,12-17,19,31H2,1-2H3,(H,32,36).
What are the key properties of benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-methylphenyl]piperazine-1-carboxylate?
benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-methylphenyl]piperazine-1-carboxylate has a molecular weight of 543.69 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-methylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 130303239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).