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

C22H23FN2S — CID 3008111

IUPAC4-[[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]thiomorpholine
SMILESCc1c(CN2CCSCC2)cc(-c2ccccc2)n1-c1ccccc1F
InChIInChI=1S/C22H23FN2S/c1-17-19(16-24-11-13-26-14-12-24)15-22(18-7-3-2-4-8-18)25(17)21-10-6-5-9-20(21)23/h2-10,15H,11-14,16H2,1H3
InChIKeyGSWMMKBADYIDQK-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.14
Rot. Bonds4

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

4-[[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]thiomorpholine (PubChem CID 3008111) has the molecular formula C22H23FN2S and a molecular weight of 366.50 g/mol. Its IUPAC name is 4-[[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]thiomorpholine
PubChem CID3008111
Molecular FormulaC22H23FN2S
Molecular Weight366.50 g/mol
Exact Mass366.16
IUPAC Name4-[[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]thiomorpholine
SMILESCc1c(CN2CCSCC2)cc(-c2ccccc2)n1-c1ccccc1F
InChIInChI=1S/C22H23FN2S/c1-17-19(16-24-11-13-26-14-12-24)15-22(18-7-3-2-4-8-18)25(17)21-10-6-5-9-20(21)23/h2-10,15H,11-14,16H2,1H3
InChIKeyGSWMMKBADYIDQK-UHFFFAOYSA-N
XLogP5.14
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.14
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-[[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]thiomorpholine (CID 3008111) is 4-[[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]thiomorpholine is Cc1c(CN2CCSCC2)cc(-c2ccccc2)n1-c1ccccc1F.
What is the InChIKey of 4-[[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]thiomorpholine?
The InChIKey is GSWMMKBADYIDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2S/c1-17-19(16-24-11-13-26-14-12-24)15-22(18-7-3-2-4-8-18)25(17)21-10-6-5-9-20(21)23/h2-10,15H,11-14,16H2,1H3.
What are the key properties of 4-[[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]thiomorpholine?
4-[[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]thiomorpholine has a molecular weight of 366.50 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]thiomorpholine is sourced from PubChem (CID 3008111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).