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

C19H24N2O2S — CID 130398845

IUPAC2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)Cc1cccnc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C19H24N2O2S/c1-19(2)8-7-14-13(10-19)15(18(22)23)17(24-14)16-12(11-21(3)4)6-5-9-20-16/h5-6,9H,7-8,10-11H2,1-4H3,(H,22,23)
InChIKeyJXVCEEUAWQWOND-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.08
Rot. Bonds4

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

2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398845) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398845
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)Cc1cccnc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C19H24N2O2S/c1-19(2)8-7-14-13(10-19)15(18(22)23)17(24-14)16-12(11-21(3)4)6-5-9-20-16/h5-6,9H,7-8,10-11H2,1-4H3,(H,22,23)
InChIKeyJXVCEEUAWQWOND-UHFFFAOYSA-N
XLogP4.08
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399237
2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403097
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-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399092
2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403647
2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031550
5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239761
1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
CID 130240264
5,5-dimethyl-2-[2-(methylaminomethyl)-6-phenylphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399174
5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399202
2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403455
2-(2,3-dihydro-1H-inden-4-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239706

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398845) is 2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN(C)Cc1cccnc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is JXVCEEUAWQWOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-19(2)8-7-14-13(10-19)15(18(22)23)17(24-14)16-12(11-21(3)4)6-5-9-20-16/h5-6,9H,7-8,10-11H2,1-4H3,(H,22,23).
What are the key properties of 2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 344.48 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).