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

C24H25NO2S — CID 145031635

IUPAC2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3cccc(CNc4ccccc4)c3)c(C(=O)O)c2C1
InChIInChI=1S/C24H25NO2S/c1-24(2)12-11-20-19(14-24)21(23(26)27)22(28-20)17-8-6-7-16(13-17)15-25-18-9-4-3-5-10-18/h3-10,13,25H,11-12,14-15H2,1-2H3,(H,26,27)
InChIKeyOSOLUCAPKCNYNT-UHFFFAOYSA-N
MW391.54 g/mol
LogP6.24
Rot. Bonds5

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

2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 145031635) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID145031635
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3cccc(CNc4ccccc4)c3)c(C(=O)O)c2C1
InChIInChI=1S/C24H25NO2S/c1-24(2)12-11-20-19(14-24)21(23(26)27)22(28-20)17-8-6-7-16(13-17)15-25-18-9-4-3-5-10-18/h3-10,13,25H,11-12,14-15H2,1-2H3,(H,26,27)
InChIKeyOSOLUCAPKCNYNT-UHFFFAOYSA-N
XLogP6.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 145031635) is 2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3cccc(CNc4ccccc4)c3)c(C(=O)O)c2C1.
What is the InChIKey of 2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is OSOLUCAPKCNYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-24(2)12-11-20-19(14-24)21(23(26)27)22(28-20)17-8-6-7-16(13-17)15-25-18-9-4-3-5-10-18/h3-10,13,25H,11-12,14-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 391.54 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 145031635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).