6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]phenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid

C25H29F3N2O5S — CID 176994836

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
• PubChem CID: 176994836
• Molecular Formula: C25H29F3N2O5S
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.17
• 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
• SMILES: Cc1c(C(=O)O)sc2nc(-c3ccc(CCCOCCOCCOCCN)cc3)cc(C(F)(F)F)c12
• 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)
• InChIKey: LMVVTYNZCVJASG-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 103.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).