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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Related Compounds

3-[4-(aminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid
CID 139651753
3-[4-(2-piperidin-1-ylethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid
CID 139651716
3-methoxythieno[2,3-b]pyridine-2-carboxylic acid
CID 11344821
3-(1H-indol-2-yl)thieno[2,3-b]pyridine-2-carboxylic acid
CID 139653334
methyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate
CID 139651763
1-(3-aminothieno[2,3-b]pyridin-2-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 161169129
3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990586
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
4-[3-(dimethylamino)propoxy]pyridine-3-carboxylic acid
CID 81225280
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20994190
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 69075091

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).