About N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide
N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide (PubChem CID 58059457) has the molecular formula C35H41N3O4S
and a molecular weight of 599.80 g/mol. Its IUPAC name is N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide.
Molecular Properties
| Compound Name | N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide |
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| PubChem CID | 58059457 |
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| Molecular Formula | C35H41N3O4S |
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| Molecular Weight | 599.80 g/mol |
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| Exact Mass | 599.28 |
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| IUPAC Name | N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide |
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| SMILES | CC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3cc(N(C)C(C)=O)ccc3N3CCOCC3)cc1)n2C |
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| InChI | InChI=1S/C35H41N3O4S/c1-23(39)32-21-31-35(43-32)33(25-8-6-5-7-9-25)34(37(31)4)26-10-13-29(14-11-26)42-22-27-20-28(36(3)24(2)40)12-15-30(27)38-16-18-41-19-17-38/h10-15,20-21,25H,5-9,16-19,22H2,1-4H3 |
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| InChIKey | JJARPSPVUKBWGX-UHFFFAOYSA-N |
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| XLogP | 7.56 |
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| TPSA | 64.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 599.80 |
| LogP ≤ 5 | 7.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide?
The IUPAC name of N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide (CID 58059457) is N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide.
What is the SMILES notation for N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide?
The canonical SMILES for N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide is CC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3cc(N(C)C(C)=O)ccc3N3CCOCC3)cc1)n2C.
What is the InChIKey of N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide?
The InChIKey is JJARPSPVUKBWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O4S/c1-23(39)32-21-31-35(43-32)33(25-8-6-5-7-9-25)34(37(31)4)26-10-13-29(14-11-26)42-22-27-20-28(36(3)24(2)40)12-15-30(27)38-16-18-41-19-17-38/h10-15,20-21,25H,5-9,16-19,22H2,1-4H3.
What are the key properties of N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide?
N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide has a molecular weight of 599.80 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide is sourced from PubChem (CID 58059457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).