3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid

C24H24O2S — CID 46829306

IUPAC3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(c2ccccc2-c2cc(-c3ccccc3)sc2C(=O)O)CC1
InChIInChI=1S/C24H24O2S/c1-16-11-13-17(14-12-16)19-9-5-6-10-20(19)21-15-22(27-23(21)24(25)26)18-7-3-2-4-8-18/h2-10,15-17H,11-14H2,1H3,(H,25,26)
InChIKeyXAWPFEPCAOCGHU-UHFFFAOYSA-N
MW376.52 g/mol
LogP7.07
Rot. Bonds4

About 3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid

3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 46829306) has the molecular formula C24H24O2S and a molecular weight of 376.52 g/mol. Its IUPAC name is 3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid
PubChem CID46829306
Molecular FormulaC24H24O2S
Molecular Weight376.52 g/mol
Exact Mass376.15
IUPAC Name3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(c2ccccc2-c2cc(-c3ccccc3)sc2C(=O)O)CC1
InChIInChI=1S/C24H24O2S/c1-16-11-13-17(14-12-16)19-9-5-6-10-20(19)21-15-22(27-23(21)24(25)26)18-7-3-2-4-8-18/h2-10,15-17H,11-14H2,1H3,(H,25,26)
InChIKeyXAWPFEPCAOCGHU-UHFFFAOYSA-N
XLogP7.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid (CID 46829306) is 3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid is CC1CCC(c2ccccc2-c2cc(-c3ccccc3)sc2C(=O)O)CC1.
What is the InChIKey of 3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is XAWPFEPCAOCGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O2S/c1-16-11-13-17(14-12-16)19-9-5-6-10-20(19)21-15-22(27-23(21)24(25)26)18-7-3-2-4-8-18/h2-10,15-17H,11-14H2,1H3,(H,25,26).
What are the key properties of 3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid?
3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 376.52 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 46829306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).