About 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 118514995) has the molecular formula C26H34Cl3NO3S
and a molecular weight of 546.99 g/mol. Its IUPAC name is 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.
Molecular Properties
| Compound Name | 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate |
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| PubChem CID | 118514995 |
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| Molecular Formula | C26H34Cl3NO3S |
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| Molecular Weight | 546.99 g/mol |
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| Exact Mass | 545.13 |
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| IUPAC Name | 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate |
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| SMILES | CC(CN(C)C)OC(=O)c1ccc(CCCC2C(Cl)CC(O)C2CCc2cc(Cl)cc(Cl)c2)s1 |
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| InChI | InChI=1S/C26H34Cl3NO3S/c1-16(15-30(2)3)33-26(32)25-10-8-20(34-25)5-4-6-21-22(24(31)14-23(21)29)9-7-17-11-18(27)13-19(28)12-17/h8,10-13,16,21-24,31H,4-7,9,14-15H2,1-3H3 |
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| InChIKey | YWLLUMICUBMICU-UHFFFAOYSA-N |
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| XLogP | 6.72 |
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| TPSA | 49.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.99 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 118514995) is 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is CC(CN(C)C)OC(=O)c1ccc(CCCC2C(Cl)CC(O)C2CCc2cc(Cl)cc(Cl)c2)s1.
What is the InChIKey of 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is YWLLUMICUBMICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl3NO3S/c1-16(15-30(2)3)33-26(32)25-10-8-20(34-25)5-4-6-21-22(24(31)14-23(21)29)9-7-17-11-18(27)13-19(28)12-17/h8,10-13,16,21-24,31H,4-7,9,14-15H2,1-3H3.
What are the key properties of 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 546.99 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 118514995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).