2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C24H30N2O3S — CID 130399348

IUPAC2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNCc1ccc(N2CC(C)(C)C2=O)cc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C24H30N2O3S/c1-23(2)9-8-18-17(11-23)19(21(27)28)20(30-18)16-10-15(7-6-14(16)12-25-5)26-13-24(3,4)22(26)29/h6-7,10,25H,8-9,11-13H2,1-5H3,(H,27,28)
InChIKeyCBTSJDAWFSTWOM-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.72
Rot. Bonds5

About 2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399348) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399348
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNCc1ccc(N2CC(C)(C)C2=O)cc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C24H30N2O3S/c1-23(2)9-8-18-17(11-23)19(21(27)28)20(30-18)16-10-15(7-6-14(16)12-25-5)26-13-24(3,4)22(26)29/h6-7,10,25H,8-9,11-13H2,1-5H3,(H,27,28)
InChIKeyCBTSJDAWFSTWOM-UHFFFAOYSA-N
XLogP4.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(hydrazinylmethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403472
2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403202
2-[2-(hydrazinylmethyl)-4-(2-oxo-1-pyridinyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403847
5,5-dimethyl-2-[2-(methylaminomethyl)-6-phenylphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399174
2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403821
2-[2-(hydrazinylmethyl)-5-phenoxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403715
5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399344
2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399181
5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399192
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
2-[4-cyano-2-[(sulfanylamino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031763
2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403455

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399348) is 2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CNCc1ccc(N2CC(C)(C)C2=O)cc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is CBTSJDAWFSTWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-23(2)9-8-18-17(11-23)19(21(27)28)20(30-18)16-10-15(7-6-14(16)12-25-5)26-13-24(3,4)22(26)29/h6-7,10,25H,8-9,11-13H2,1-5H3,(H,27,28).
What are the key properties of 2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 426.58 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).