About [1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 69378499) has the molecular formula C31H32ClN3O4S2
and a molecular weight of 610.20 g/mol. Its IUPAC name is [1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone |
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| PubChem CID | 69378499 |
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| Molecular Formula | C31H32ClN3O4S2 |
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| Molecular Weight | 610.20 g/mol |
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| Exact Mass | 609.15 |
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| IUPAC Name | [1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone |
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| SMILES | COc1ccccc1N1CCN(C(=O)C2CN(S(=O)(=O)c3sc4ccc(Cl)cc4c3C)CC2c2ccccc2)CC1 |
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| InChI | InChI=1S/C31H32ClN3O4S2/c1-21-24-18-23(32)12-13-29(24)40-31(21)41(37,38)35-19-25(22-8-4-3-5-9-22)26(20-35)30(36)34-16-14-33(15-17-34)27-10-6-7-11-28(27)39-2/h3-13,18,25-26H,14-17,19-20H2,1-2H3 |
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| InChIKey | LXQQFWNFLCRSTG-UHFFFAOYSA-N |
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| XLogP | 5.62 |
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| TPSA | 70.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 610.20 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 69378499) is [1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)C2CN(S(=O)(=O)c3sc4ccc(Cl)cc4c3C)CC2c2ccccc2)CC1.
What is the InChIKey of [1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is LXQQFWNFLCRSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O4S2/c1-21-24-18-23(32)12-13-29(24)40-31(21)41(37,38)35-19-25(22-8-4-3-5-9-22)26(20-35)30(36)34-16-14-33(15-17-34)27-10-6-7-11-28(27)39-2/h3-13,18,25-26H,14-17,19-20H2,1-2H3.
What are the key properties of [1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 610.20 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-phenylpyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 69378499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).