About (2-amino-2-oxoethyl) 4-amino-3-[[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
(2-amino-2-oxoethyl) 4-amino-3-[[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (PubChem CID 67100927) has the molecular formula C26H23N7O5S
and a molecular weight of 545.58 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-amino-3-[[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.
Molecular Properties
| Compound Name | (2-amino-2-oxoethyl) 4-amino-3-[[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate |
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| PubChem CID | 67100927 |
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| Molecular Formula | C26H23N7O5S |
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| Molecular Weight | 545.58 g/mol |
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| Exact Mass | 545.15 |
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| IUPAC Name | (2-amino-2-oxoethyl) 4-amino-3-[[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate |
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| SMILES | COc1ccc(Cn2nnc(-c3cccc(OCc4csc5c(C(=O)OCC(N)=O)cnc(N)c45)c3)n2)cc1 |
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| InChI | InChI=1S/C26H23N7O5S/c1-36-18-7-5-15(6-8-18)11-33-31-25(30-32-33)16-3-2-4-19(9-16)37-12-17-14-39-23-20(10-29-24(28)22(17)23)26(35)38-13-21(27)34/h2-10,14H,11-13H2,1H3,(H2,27,34)(H2,28,29) |
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| InChIKey | BFFSQHRTSWVEJL-UHFFFAOYSA-N |
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| XLogP | 2.81 |
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| TPSA | 170.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.58 |
| LogP ≤ 5 | 2.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of (2-amino-2-oxoethyl) 4-amino-3-[[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 4-amino-3-[[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (CID 67100927) is (2-amino-2-oxoethyl) 4-amino-3-[[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-amino-3-[[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-amino-3-[[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is COc1ccc(Cn2nnc(-c3cccc(OCc4csc5c(C(=O)OCC(N)=O)cnc(N)c45)c3)n2)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-amino-3-[[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?
The InChIKey is BFFSQHRTSWVEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O5S/c1-36-18-7-5-15(6-8-18)11-33-31-25(30-32-33)16-3-2-4-19(9-16)37-12-17-14-39-23-20(10-29-24(28)22(17)23)26(35)38-13-21(27)34/h2-10,14H,11-13H2,1H3,(H2,27,34)(H2,28,29).
What are the key properties of (2-amino-2-oxoethyl) 4-amino-3-[[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?
(2-amino-2-oxoethyl) 4-amino-3-[[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 545.58 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-amino-3-[[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 67100927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).