3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid

C20H19F3N2O3S — CID 139651760

IUPAC3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid
SMILESCN(C)CCCOc1ccc(-c2c(C(=O)O)sc3ncccc23)cc1C(F)(F)F
InChIInChI=1S/C20H19F3N2O3S/c1-25(2)9-4-10-28-15-7-6-12(11-14(15)20(21,22)23)16-13-5-3-8-24-18(13)29-17(16)19(26)27/h3,5-8,11H,4,9-10H2,1-2H3,(H,26,27)
InChIKeySQGKBYAJLRPIIO-UHFFFAOYSA-N
MW424.44 g/mol
LogP5.01
Rot. Bonds7

About 3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid

3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 139651760) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID139651760
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid
SMILESCN(C)CCCOc1ccc(-c2c(C(=O)O)sc3ncccc23)cc1C(F)(F)F
InChIInChI=1S/C20H19F3N2O3S/c1-25(2)9-4-10-28-15-7-6-12(11-14(15)20(21,22)23)16-13-5-3-8-24-18(13)29-17(16)19(26)27/h3,5-8,11H,4,9-10H2,1-2H3,(H,26,27)
InChIKeySQGKBYAJLRPIIO-UHFFFAOYSA-N
XLogP5.01
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid (CID 139651760) is 3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid is CN(C)CCCOc1ccc(-c2c(C(=O)O)sc3ncccc23)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is SQGKBYAJLRPIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c1-25(2)9-4-10-28-15-7-6-12(11-14(15)20(21,22)23)16-13-5-3-8-24-18(13)29-17(16)19(26)27/h3,5-8,11H,4,9-10H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid?
3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 424.44 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 139651760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).