About 6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]phenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]phenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 176994836) has the molecular formula C25H29F3N2O5S
and a molecular weight of 526.58 g/mol. Its IUPAC name is 6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]phenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | 6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]phenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid |
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| PubChem CID | 176994836 |
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| Molecular Formula | C25H29F3N2O5S |
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| Molecular Weight | 526.58 g/mol |
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| Exact Mass | 526.17 |
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| IUPAC Name | 6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]phenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid |
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| SMILES | Cc1c(C(=O)O)sc2nc(-c3ccc(CCCOCCOCCOCCN)cc3)cc(C(F)(F)F)c12 |
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| InChI | InChI=1S/C25H29F3N2O5S/c1-16-21-19(25(26,27)28)15-20(30-23(21)36-22(16)24(31)32)18-6-4-17(5-7-18)3-2-9-33-11-13-35-14-12-34-10-8-29/h4-7,15H,2-3,8-14,29H2,1H3,(H,31,32) |
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| InChIKey | LMVVTYNZCVJASG-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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| TPSA | 103.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.58 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]phenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]phenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid (CID 176994836) is 6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]phenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]phenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]phenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid is Cc1c(C(=O)O)sc2nc(-c3ccc(CCCOCCOCCOCCN)cc3)cc(C(F)(F)F)c12.
What is the InChIKey of 6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]phenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is LMVVTYNZCVJASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O5S/c1-16-21-19(25(26,27)28)15-20(30-23(21)36-22(16)24(31)32)18-6-4-17(5-7-18)3-2-9-33-11-13-35-14-12-34-10-8-29/h4-7,15H,2-3,8-14,29H2,1H3,(H,31,32).
What are the key properties of 6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]phenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]phenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 526.58 g/mol, XLogP of 4.93, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]phenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 176994836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).