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

C26H29NO2S — CID 130271794

IUPAC2-[4-[4-(dimethylamino)phenyl]-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(-c2ccc(N(C)C)cc2)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C26H29NO2S/c1-16-14-18(17-6-9-19(10-7-17)27(4)5)8-11-20(16)24-23(25(28)29)21-15-26(2,3)13-12-22(21)30-24/h6-11,14H,12-13,15H2,1-5H3,(H,28,29)
InChIKeyOIQIFHIWHJAKHW-UHFFFAOYSA-N
MW419.59 g/mol
LogP6.67
Rot. Bonds4

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

2-[4-[4-(dimethylamino)phenyl]-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130271794) has the molecular formula C26H29NO2S and a molecular weight of 419.59 g/mol. Its IUPAC name is 2-[4-[4-(dimethylamino)phenyl]-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(dimethylamino)phenyl]-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130271794
Molecular FormulaC26H29NO2S
Molecular Weight419.59 g/mol
Exact Mass419.19
IUPAC Name2-[4-[4-(dimethylamino)phenyl]-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(-c2ccc(N(C)C)cc2)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C26H29NO2S/c1-16-14-18(17-6-9-19(10-7-17)27(4)5)8-11-20(16)24-23(25(28)29)21-15-26(2,3)13-12-22(21)30-24/h6-11,14H,12-13,15H2,1-5H3,(H,28,29)
InChIKeyOIQIFHIWHJAKHW-UHFFFAOYSA-N
XLogP6.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dimethylamino)phenyl]-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[4-[4-(dimethylamino)phenyl]-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130271794) is 2-[4-[4-(dimethylamino)phenyl]-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(dimethylamino)phenyl]-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[4-[4-(dimethylamino)phenyl]-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is Cc1cc(-c2ccc(N(C)C)cc2)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[4-[4-(dimethylamino)phenyl]-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is OIQIFHIWHJAKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2S/c1-16-14-18(17-6-9-19(10-7-17)27(4)5)8-11-20(16)24-23(25(28)29)21-15-26(2,3)13-12-22(21)30-24/h6-11,14H,12-13,15H2,1-5H3,(H,28,29).
What are the key properties of 2-[4-[4-(dimethylamino)phenyl]-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[4-[4-(dimethylamino)phenyl]-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 419.59 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylamino)phenyl]-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130271794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).