3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid

C22H23NO2S — CID 118707992

IUPAC3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid
SMILESCc1ccc(C2CCCCC2)n1-c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C22H23NO2S/c1-15-12-13-18(16-8-4-2-5-9-16)23(15)19-14-20(26-21(19)22(24)25)17-10-6-3-7-11-17/h3,6-7,10-14,16H,2,4-5,8-9H2,1H3,(H,24,25)
InChIKeyLYGZEEHHHHNURD-UHFFFAOYSA-N
MW365.50 g/mol
LogP6.26
Rot. Bonds4

About 3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid

3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid (PubChem CID 118707992) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid
PubChem CID118707992
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid
SMILESCc1ccc(C2CCCCC2)n1-c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C22H23NO2S/c1-15-12-13-18(16-8-4-2-5-9-16)23(15)19-14-20(26-21(19)22(24)25)17-10-6-3-7-11-17/h3,6-7,10-14,16H,2,4-5,8-9H2,1H3,(H,24,25)
InChIKeyLYGZEEHHHHNURD-UHFFFAOYSA-N
XLogP6.26
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid (CID 118707992) is 3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid is Cc1ccc(C2CCCCC2)n1-c1cc(-c2ccccc2)sc1C(=O)O.
What is the InChIKey of 3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid?
The InChIKey is LYGZEEHHHHNURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-15-12-13-18(16-8-4-2-5-9-16)23(15)19-14-20(26-21(19)22(24)25)17-10-6-3-7-11-17/h3,6-7,10-14,16H,2,4-5,8-9H2,1H3,(H,24,25).
What are the key properties of 3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid?
3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid has a molecular weight of 365.50 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 118707992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).