4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine

C24H27FN2S — CID 24881955

IUPAC4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine
SMILESCCc1ccc(-n2c(-c3ccc(F)cc3)cc(CN3CCSCC3)c2C)cc1
InChIInChI=1S/C24H27FN2S/c1-3-19-4-10-23(11-5-19)27-18(2)21(17-26-12-14-28-15-13-26)16-24(27)20-6-8-22(25)9-7-20/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyQIAJXGOYXKMPJB-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.70
Rot. Bonds5

About 4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine

4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine (PubChem CID 24881955) has the molecular formula C24H27FN2S and a molecular weight of 394.56 g/mol. Its IUPAC name is 4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine
PubChem CID24881955
Molecular FormulaC24H27FN2S
Molecular Weight394.56 g/mol
Exact Mass394.19
IUPAC Name4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine
SMILESCCc1ccc(-n2c(-c3ccc(F)cc3)cc(CN3CCSCC3)c2C)cc1
InChIInChI=1S/C24H27FN2S/c1-3-19-4-10-23(11-5-19)27-18(2)21(17-26-12-14-28-15-13-26)16-24(27)20-6-8-22(25)9-7-20/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyQIAJXGOYXKMPJB-UHFFFAOYSA-N
XLogP5.70
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine (CID 24881955) is 4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine is CCc1ccc(-n2c(-c3ccc(F)cc3)cc(CN3CCSCC3)c2C)cc1.
What is the InChIKey of 4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine?
The InChIKey is QIAJXGOYXKMPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2S/c1-3-19-4-10-23(11-5-19)27-18(2)21(17-26-12-14-28-15-13-26)16-24(27)20-6-8-22(25)9-7-20/h4-11,16H,3,12-15,17H2,1-2H3.
What are the key properties of 4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine?
4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine has a molecular weight of 394.56 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine is sourced from PubChem (CID 24881955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).