2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C22H25F3N2O3S — CID 130399341

IUPAC2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)Cc1ccc(C(F)(F)F)cc1C(=O)Nc1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C22H25F3N2O3S/c1-21(2)8-7-16-15(10-21)17(20(29)30)19(31-16)26-18(28)14-9-13(22(23,24)25)6-5-12(14)11-27(3)4/h5-6,9H,7-8,10-11H2,1-4H3,(H,26,28)(H,29,30)
InChIKeyMLNBJIRJMAICOK-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.29
Rot. Bonds5

About 2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399341) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399341
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC Name2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)Cc1ccc(C(F)(F)F)cc1C(=O)Nc1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C22H25F3N2O3S/c1-21(2)8-7-16-15(10-21)17(20(29)30)19(31-16)26-18(28)14-9-13(22(23,24)25)6-5-12(14)11-27(3)4/h5-6,9H,7-8,10-11H2,1-4H3,(H,26,28)(H,29,30)
InChIKeyMLNBJIRJMAICOK-UHFFFAOYSA-N
XLogP5.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[amino(methyl)amino]methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403673
2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403238
5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031409
2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403821
2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130240516
2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399307
2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403499
5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399107
5,5-dimethyl-2-[[2-methyl-6-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399327
5,5-dimethyl-2-[[2-(1-methylazetidin-3-yl)oxybenzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399217
2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399237
2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398845

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399341) is 2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN(C)Cc1ccc(C(F)(F)F)cc1C(=O)Nc1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is MLNBJIRJMAICOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3S/c1-21(2)8-7-16-15(10-21)17(20(29)30)19(31-16)26-18(28)14-9-13(22(23,24)25)6-5-12(14)11-27(3)4/h5-6,9H,7-8,10-11H2,1-4H3,(H,26,28)(H,29,30).
What are the key properties of 2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 454.51 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).