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

C14H21NO2S — CID 130398776

IUPAC2-[(dimethylamino)methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)Cc1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C14H21NO2S/c1-14(2)6-5-10-9(7-14)12(13(16)17)11(18-10)8-15(3)4/h5-8H2,1-4H3,(H,16,17)
InChIKeyPNBMCWIQSLAOFK-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.02
Rot. Bonds3

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

2-[(dimethylamino)methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398776) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398776
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-[(dimethylamino)methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)Cc1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C14H21NO2S/c1-14(2)6-5-10-9(7-14)12(13(16)17)11(18-10)8-15(3)4/h5-8H2,1-4H3,(H,16,17)
InChIKeyPNBMCWIQSLAOFK-UHFFFAOYSA-N
XLogP3.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(dimethylamino)methyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398776) is 2-[(dimethylamino)methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN(C)Cc1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[(dimethylamino)methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is PNBMCWIQSLAOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2)6-5-10-9(7-14)12(13(16)17)11(18-10)8-15(3)4/h5-8H2,1-4H3,(H,16,17).
What are the key properties of 2-[(dimethylamino)methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[(dimethylamino)methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 267.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).