4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine

C24H27FN2S — CID 44514869

IUPAC4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine
SMILESCCc1c(CN2CCSCC2)cc(-c2ccc(C)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C24H27FN2S/c1-3-23-20(17-26-12-14-28-15-13-26)16-24(19-6-4-18(2)5-7-19)27(23)22-10-8-21(25)9-11-22/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyZDVOERUUFSVSCF-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.70
Rot. Bonds5

About 4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine

4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine (PubChem CID 44514869) has the molecular formula C24H27FN2S and a molecular weight of 394.56 g/mol. Its IUPAC name is 4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine
PubChem CID44514869
Molecular FormulaC24H27FN2S
Molecular Weight394.56 g/mol
Exact Mass394.19
IUPAC Name4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine
SMILESCCc1c(CN2CCSCC2)cc(-c2ccc(C)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C24H27FN2S/c1-3-23-20(17-26-12-14-28-15-13-26)16-24(19-6-4-18(2)5-7-19)27(23)22-10-8-21(25)9-11-22/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyZDVOERUUFSVSCF-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine (CID 44514869) is 4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine is CCc1c(CN2CCSCC2)cc(-c2ccc(C)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine?
The InChIKey is ZDVOERUUFSVSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2S/c1-3-23-20(17-26-12-14-28-15-13-26)16-24(19-6-4-18(2)5-7-19)27(23)22-10-8-21(25)9-11-22/h4-11,16H,3,12-15,17H2,1-2H3.
What are the key properties of 4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine?
4-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-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-[[2-ethyl-1-(4-fluorophenyl)-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine is sourced from PubChem (CID 44514869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).