About methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate
methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate (PubChem CID 54183560) has the molecular formula C23H21ClN4O5S2
and a molecular weight of 533.03 g/mol. Its IUPAC name is methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate |
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| PubChem CID | 54183560 |
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| Molecular Formula | C23H21ClN4O5S2 |
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| Molecular Weight | 533.03 g/mol |
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| Exact Mass | 532.06 |
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| IUPAC Name | methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate |
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| SMILES | COC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2ccncc21 |
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| InChI | InChI=1S/C23H21ClN4O5S2/c1-33-22(30)14-28-18(8-15-4-5-25-11-19(15)28)12-26-6-7-27(13-21(26)29)35(31,32)23-9-16-2-3-17(24)10-20(16)34-23/h2-5,8-11H,6-7,12-14H2,1H3 |
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| InChIKey | PDNXPABXGLYHSU-UHFFFAOYSA-N |
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| XLogP | 3.11 |
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| TPSA | 101.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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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 | 533.03 |
| LogP ≤ 5 | 3.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate?
The IUPAC name of methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate (CID 54183560) is methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate is COC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2ccncc21.
What is the InChIKey of methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate?
The InChIKey is PDNXPABXGLYHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5S2/c1-33-22(30)14-28-18(8-15-4-5-25-11-19(15)28)12-26-6-7-27(13-21(26)29)35(31,32)23-9-16-2-3-17(24)10-20(16)34-23/h2-5,8-11H,6-7,12-14H2,1H3.
What are the key properties of methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate?
methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate has a molecular weight of 533.03 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate is sourced from PubChem (CID 54183560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).