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

C24H27N3O2S — CID 130403097

IUPAC2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3ccccc3CN(N)Cc3ccccn3)c(C(=O)O)c2C1
InChIInChI=1S/C24H27N3O2S/c1-24(2)11-10-20-19(13-24)21(23(28)29)22(30-20)18-9-4-3-7-16(18)14-27(25)15-17-8-5-6-12-26-17/h3-9,12H,10-11,13-15,25H2,1-2H3,(H,28,29)
InChIKeyDGPCMXIIRKREGK-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.90
Rot. Bonds6

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

2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130403097) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130403097
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3ccccc3CN(N)Cc3ccccn3)c(C(=O)O)c2C1
InChIInChI=1S/C24H27N3O2S/c1-24(2)11-10-20-19(13-24)21(23(28)29)22(30-20)18-9-4-3-7-16(18)14-27(25)15-17-8-5-6-12-26-17/h3-9,12H,10-11,13-15,25H2,1-2H3,(H,28,29)
InChIKeyDGPCMXIIRKREGK-UHFFFAOYSA-N
XLogP4.90
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399127
1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130240773
1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
CID 130240264
2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399237
2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239904
2-(2,3-dihydro-1H-inden-4-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239706
2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031631
2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 159962623
2-[2-(hydrazinylmethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403472
2-[2-(hydrazinylmethyl)-4-(2-oxo-1-pyridinyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403847
2-[2-[(3R)-3-aminooxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403362
2-[2-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398822

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130403097) is 2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3ccccc3CN(N)Cc3ccccn3)c(C(=O)O)c2C1.
What is the InChIKey of 2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is DGPCMXIIRKREGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-24(2)11-10-20-19(13-24)21(23(28)29)22(30-20)18-9-4-3-7-16(18)14-27(25)15-17-8-5-6-12-26-17/h3-9,12H,10-11,13-15,25H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 421.57 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130403097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).