2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C19H21F3N2O2S — CID 130403821

IUPAC2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3cc(C(F)(F)F)ccc3CNN)c(C(=O)O)c2C1
InChIInChI=1S/C19H21F3N2O2S/c1-18(2)6-5-14-13(8-18)15(17(25)26)16(27-14)12-7-11(19(20,21)22)4-3-10(12)9-24-23/h3-4,7,24H,5-6,8-9,23H2,1-2H3,(H,25,26)
InChIKeyNUHKXQMPYPZIOT-UHFFFAOYSA-N
MW398.45 g/mol
LogP4.61
Rot. Bonds4

About 2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130403821) has the molecular formula C19H21F3N2O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130403821
Molecular FormulaC19H21F3N2O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3cc(C(F)(F)F)ccc3CNN)c(C(=O)O)c2C1
InChIInChI=1S/C19H21F3N2O2S/c1-18(2)6-5-14-13(8-18)15(17(25)26)16(27-14)12-7-11(19(20,21)22)4-3-10(12)9-24-23/h3-4,7,24H,5-6,8-9,23H2,1-2H3,(H,25,26)
InChIKeyNUHKXQMPYPZIOT-UHFFFAOYSA-N
XLogP4.61
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-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-(hydrazinylmethyl)-5-phenoxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403715
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031409
2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403455
2-[2-(hydrazinylmethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403472
2-[2-fluoro-4-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403353
2-[2-(hydrazinylmethyl)-4-(2-oxo-1-pyridinyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403847
2-[4-(hydrazinylmethyl)-2-methoxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403498
5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399222
2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399348
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-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403216

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130403821) is 2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3cc(C(F)(F)F)ccc3CNN)c(C(=O)O)c2C1.
What is the InChIKey of 2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is NUHKXQMPYPZIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2S/c1-18(2)6-5-14-13(8-18)15(17(25)26)16(27-14)12-7-11(19(20,21)22)4-3-10(12)9-24-23/h3-4,7,24H,5-6,8-9,23H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 398.45 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130403821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).