About [3-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrol-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
[3-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrol-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 24880563) has the molecular formula C27H29N3O3S
and a molecular weight of 475.61 g/mol. Its IUPAC name is [3-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrol-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [3-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrol-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone |
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| PubChem CID | 24880563 |
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| Molecular Formula | C27H29N3O3S |
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| Molecular Weight | 475.61 g/mol |
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| Exact Mass | 475.19 |
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| IUPAC Name | [3-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrol-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone |
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| SMILES | COc1ccc(Cn2cc(C)c(-c3ccco3)c2C(=O)N2CCN(Cc3ccsc3)CC2)cc1 |
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| InChI | InChI=1S/C27H29N3O3S/c1-20-16-30(18-21-5-7-23(32-2)8-6-21)26(25(20)24-4-3-14-33-24)27(31)29-12-10-28(11-13-29)17-22-9-15-34-19-22/h3-9,14-16,19H,10-13,17-18H2,1-2H3 |
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| InChIKey | JSUQQZPDMYQHEN-UHFFFAOYSA-N |
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| XLogP | 5.13 |
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| TPSA | 50.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 475.61 |
| LogP ≤ 5 | 5.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [3-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrol-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrol-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone (CID 24880563) is [3-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrol-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrol-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrol-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone is COc1ccc(Cn2cc(C)c(-c3ccco3)c2C(=O)N2CCN(Cc3ccsc3)CC2)cc1.
What is the InChIKey of [3-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrol-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is JSUQQZPDMYQHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-20-16-30(18-21-5-7-23(32-2)8-6-21)26(25(20)24-4-3-14-33-24)27(31)29-12-10-28(11-13-29)17-22-9-15-34-19-22/h3-9,14-16,19H,10-13,17-18H2,1-2H3.
What are the key properties of [3-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrol-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
[3-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrol-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 475.61 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrol-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24880563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).