1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

C22H23NO2S — CID 69233702

IUPAC1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCc1cc(SC)cc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)c1
InChIInChI=1S/C22H23NO2S/c1-5-16-11-17(13-18(12-16)26-4)19-8-6-7-9-21(19)23-14(2)10-20(15(23)3)22(24)25/h6-13H,5H2,1-4H3,(H,24,25)
InChIKeyKRDCSOUFNRGRIH-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.74
Rot. Bonds5

About 1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 69233702) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID69233702
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCc1cc(SC)cc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)c1
InChIInChI=1S/C22H23NO2S/c1-5-16-11-17(13-18(12-16)26-4)19-8-6-7-9-21(19)23-14(2)10-20(15(23)3)22(24)25/h6-13H,5H2,1-4H3,(H,24,25)
InChIKeyKRDCSOUFNRGRIH-UHFFFAOYSA-N
XLogP5.74
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 69233702) is 1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is CCc1cc(SC)cc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)c1.
What is the InChIKey of 1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is KRDCSOUFNRGRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-5-16-11-17(13-18(12-16)26-4)19-8-6-7-9-21(19)23-14(2)10-20(15(23)3)22(24)25/h6-13H,5H2,1-4H3,(H,24,25).
What are the key properties of 1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 365.50 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 69233702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).