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

C23H23NO2S — CID 46911331

IUPAC3-[2-(4-methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(c2ncccc2-c2cc(-c3ccccc3)sc2C(=O)O)CC1
InChIInChI=1S/C23H23NO2S/c1-15-9-11-17(12-10-15)21-18(8-5-13-24-21)19-14-20(27-22(19)23(25)26)16-6-3-2-4-7-16/h2-8,13-15,17H,9-12H2,1H3,(H,25,26)
InChIKeyRQFZAYJQQYIOGT-UHFFFAOYSA-N
MW377.51 g/mol
LogP6.47
Rot. Bonds4

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

3-[2-(4-methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 46911331) has the molecular formula C23H23NO2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-[2-(4-methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid
PubChem CID46911331
Molecular FormulaC23H23NO2S
Molecular Weight377.51 g/mol
Exact Mass377.14
IUPAC Name3-[2-(4-methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(c2ncccc2-c2cc(-c3ccccc3)sc2C(=O)O)CC1
InChIInChI=1S/C23H23NO2S/c1-15-9-11-17(12-10-15)21-18(8-5-13-24-21)19-14-20(27-22(19)23(25)26)16-6-3-2-4-7-16/h2-8,13-15,17H,9-12H2,1H3,(H,25,26)
InChIKeyRQFZAYJQQYIOGT-UHFFFAOYSA-N
XLogP6.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[2-(4-methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid (CID 46911331) is 3-[2-(4-methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid is CC1CCC(c2ncccc2-c2cc(-c3ccccc3)sc2C(=O)O)CC1.
What is the InChIKey of 3-[2-(4-methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is RQFZAYJQQYIOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2S/c1-15-9-11-17(12-10-15)21-18(8-5-13-24-21)19-14-20(27-22(19)23(25)26)16-6-3-2-4-7-16/h2-8,13-15,17H,9-12H2,1H3,(H,25,26).
What are the key properties of 3-[2-(4-methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid?
3-[2-(4-methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 377.51 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 46911331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).