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

C25H26O3S — CID 130239761

IUPAC5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc(OCc2ccccc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)cc1
InChIInChI=1S/C25H26O3S/c1-16-8-10-18(11-9-16)28-15-17-6-4-5-7-19(17)23-22(24(26)27)20-14-25(2,3)13-12-21(20)29-23/h4-11H,12-15H2,1-3H3,(H,26,27)
InChIKeyBAVXWSKBQIPYCM-UHFFFAOYSA-N
MW406.55 g/mol
LogP6.52
Rot. Bonds5

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

5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130239761) has the molecular formula C25H26O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130239761
Molecular FormulaC25H26O3S
Molecular Weight406.55 g/mol
Exact Mass406.16
IUPAC Name5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc(OCc2ccccc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)cc1
InChIInChI=1S/C25H26O3S/c1-16-8-10-18(11-9-16)28-15-17-6-4-5-7-19(17)23-22(24(26)27)20-14-25(2,3)13-12-21(20)29-23/h4-11H,12-15H2,1-3H3,(H,26,27)
InChIKeyBAVXWSKBQIPYCM-UHFFFAOYSA-N
XLogP6.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239945
5,5-dimethyl-2-[2-[[methyl(3-methylbutyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399128
2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403097
5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398886
1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130240773
5,5-dimethyl-2-[2-(methylaminomethyl)-6-phenylphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399174
2-[2-(hydrazinylmethyl)-5-phenoxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403715
2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 159962623
5,5-dimethyl-2-[2-[(1S)-1-(methylamino)ethyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399241
2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398850
1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
CID 130240264
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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130239761) is 5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is Cc1ccc(OCc2ccccc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)cc1.
What is the InChIKey of 5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is BAVXWSKBQIPYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3S/c1-16-8-10-18(11-9-16)28-15-17-6-4-5-7-19(17)23-22(24(26)27)20-14-25(2,3)13-12-21(20)29-23/h4-11H,12-15H2,1-3H3,(H,26,27).
What are the key properties of 5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 406.55 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130239761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).