5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid

C21H27NO2S — CID 130399089

IUPAC5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid
SMILESCNCc1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2(C)C
InChIInChI=1S/C21H27NO2S/c1-20(2)10-15-16(19(23)24)17(25-18(15)21(3,4)12-20)14-9-7-6-8-13(14)11-22-5/h6-9,22H,10-12H2,1-5H3,(H,23,24)
InChIKeyQJISHRXIEHXSOS-UHFFFAOYSA-N
MW357.52 g/mol
LogP5.08
Rot. Bonds4

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

5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid (PubChem CID 130399089) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid
PubChem CID130399089
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid
SMILESCNCc1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2(C)C
InChIInChI=1S/C21H27NO2S/c1-20(2)10-15-16(19(23)24)17(25-18(15)21(3,4)12-20)14-9-7-6-8-13(14)11-22-5/h6-9,22H,10-12H2,1-5H3,(H,23,24)
InChIKeyQJISHRXIEHXSOS-UHFFFAOYSA-N
XLogP5.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid (CID 130399089) is 5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid is CNCc1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2(C)C.
What is the InChIKey of 5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is QJISHRXIEHXSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-20(2)10-15-16(19(23)24)17(25-18(15)21(3,4)12-20)14-9-7-6-8-13(14)11-22-5/h6-9,22H,10-12H2,1-5H3,(H,23,24).
What are the key properties of 5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid?
5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 357.52 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).