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

C20H25NO2S — CID 130399192

IUPAC5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNCc1cc(C)cc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c1
InChIInChI=1S/C20H25NO2S/c1-12-7-13(11-21-4)9-14(8-12)18-17(19(22)23)15-10-20(2,3)6-5-16(15)24-18/h7-9,21H,5-6,10-11H2,1-4H3,(H,22,23)
InChIKeyRHEUVTGBDUUODP-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.66
Rot. Bonds4

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

5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399192) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399192
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNCc1cc(C)cc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c1
InChIInChI=1S/C20H25NO2S/c1-12-7-13(11-21-4)9-14(8-12)18-17(19(22)23)15-10-20(2,3)6-5-16(15)24-18/h7-9,21H,5-6,10-11H2,1-4H3,(H,22,23)
InChIKeyRHEUVTGBDUUODP-UHFFFAOYSA-N
XLogP4.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399192) is 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CNCc1cc(C)cc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c1.
What is the InChIKey of 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is RHEUVTGBDUUODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-12-7-13(11-21-4)9-14(8-12)18-17(19(22)23)15-10-20(2,3)6-5-16(15)24-18/h7-9,21H,5-6,10-11H2,1-4H3,(H,22,23).
What are the key properties of 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 343.49 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).