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

C20H25NO2S — CID 130398777

IUPAC2-[[benzyl(methyl)amino]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(Cc1ccccc1)Cc1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C20H25NO2S/c1-20(2)10-9-16-15(11-20)18(19(22)23)17(24-16)13-21(3)12-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,22,23)
InChIKeyMVCLZKDHPBXARB-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.59
Rot. Bonds5

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

2-[[benzyl(methyl)amino]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398777) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-[[benzyl(methyl)amino]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[benzyl(methyl)amino]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398777
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name2-[[benzyl(methyl)amino]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(Cc1ccccc1)Cc1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C20H25NO2S/c1-20(2)10-9-16-15(11-20)18(19(22)23)17(24-16)13-21(3)12-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,22,23)
InChIKeyMVCLZKDHPBXARB-UHFFFAOYSA-N
XLogP4.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(methyl)amino]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[[benzyl(methyl)amino]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398777) is 2-[[benzyl(methyl)amino]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[benzyl(methyl)amino]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[[benzyl(methyl)amino]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN(Cc1ccccc1)Cc1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[[benzyl(methyl)amino]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is MVCLZKDHPBXARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-20(2)10-9-16-15(11-20)18(19(22)23)17(24-16)13-21(3)12-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,22,23).
What are the key properties of 2-[[benzyl(methyl)amino]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[[benzyl(methyl)amino]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 343.49 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(methyl)amino]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).