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

C23H25FN2OS — CID 52941130

IUPAC4-[[1-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine
SMILESCOc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN2OS/c1-17-19(16-25-11-13-28-14-12-25)15-23(18-3-9-22(27-2)10-4-18)26(17)21-7-5-20(24)6-8-21/h3-10,15H,11-14,16H2,1-2H3
InChIKeyZBGHUZCIFHHRMW-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.15
Rot. Bonds5

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

4-[[1-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine (PubChem CID 52941130) has the molecular formula C23H25FN2OS and a molecular weight of 396.53 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine
PubChem CID52941130
Molecular FormulaC23H25FN2OS
Molecular Weight396.53 g/mol
Exact Mass396.17
IUPAC Name4-[[1-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine
SMILESCOc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN2OS/c1-17-19(16-25-11-13-28-14-12-25)15-23(18-3-9-22(27-2)10-4-18)26(17)21-7-5-20(24)6-8-21/h3-10,15H,11-14,16H2,1-2H3
InChIKeyZBGHUZCIFHHRMW-UHFFFAOYSA-N
XLogP5.15
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[1-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[1-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine (CID 52941130) is 4-[[1-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine is COc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine?
The InChIKey is ZBGHUZCIFHHRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2OS/c1-17-19(16-25-11-13-28-14-12-25)15-23(18-3-9-22(27-2)10-4-18)26(17)21-7-5-20(24)6-8-21/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 4-[[1-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine?
4-[[1-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine has a molecular weight of 396.53 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine is sourced from PubChem (CID 52941130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).