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

C19H23NO2S — CID 130239945

IUPAC2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCc1c(CN)cccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C19H23NO2S/c1-11-12(10-20)5-4-6-13(11)17-16(18(21)22)14-9-19(2,3)8-7-15(14)23-17/h4-6H,7-10,20H2,1-3H3,(H,21,22)
InChIKeyUEUSSSSDSIVLKU-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.40
Rot. Bonds3

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

2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130239945) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130239945
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCc1c(CN)cccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C19H23NO2S/c1-11-12(10-20)5-4-6-13(11)17-16(18(21)22)14-9-19(2,3)8-7-15(14)23-17/h4-6H,7-10,20H2,1-3H3,(H,21,22)
InChIKeyUEUSSSSDSIVLKU-UHFFFAOYSA-N
XLogP4.40
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130240773
5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239761
2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399237
2-(2,3-dihydro-1H-inden-4-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239706
5,5-dimethyl-2-[2-(methylaminomethyl)-6-phenylphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399174
5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399092
2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403097
5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene
CID 130240498
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(3-methylbutyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399128
2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399127
5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398886

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130239945) is 2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is Cc1c(CN)cccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is UEUSSSSDSIVLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-11-12(10-20)5-4-6-13(11)17-16(18(21)22)14-9-19(2,3)8-7-15(14)23-17/h4-6H,7-10,20H2,1-3H3,(H,21,22).
What are the key properties of 2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 329.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130239945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).