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

C22H23FN2S — CID 3008113

IUPAC4-[[5-(2-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]methyl]thiomorpholine
SMILESCc1c(CN2CCSCC2)cc(-c2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C22H23FN2S/c1-17-18(16-24-11-13-26-14-12-24)15-22(20-9-5-6-10-21(20)23)25(17)19-7-3-2-4-8-19/h2-10,15H,11-14,16H2,1H3
InChIKeyYQFPLEJVJKVWSD-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.14
Rot. Bonds4

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

4-[[5-(2-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]methyl]thiomorpholine (PubChem CID 3008113) has the molecular formula C22H23FN2S and a molecular weight of 366.50 g/mol. Its IUPAC name is 4-[[5-(2-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[5-(2-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]methyl]thiomorpholine
PubChem CID3008113
Molecular FormulaC22H23FN2S
Molecular Weight366.50 g/mol
Exact Mass366.16
IUPAC Name4-[[5-(2-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]methyl]thiomorpholine
SMILESCc1c(CN2CCSCC2)cc(-c2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C22H23FN2S/c1-17-18(16-24-11-13-26-14-12-24)15-22(20-9-5-6-10-21(20)23)25(17)19-7-3-2-4-8-19/h2-10,15H,11-14,16H2,1H3
InChIKeyYQFPLEJVJKVWSD-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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Related Compounds

Tandamine
CID 39187
4-[[1-(4-Fluorophenyl)-2-methyl-5-(p-tolyl)pyrrol-3-yl]methyl]thiomorpholine
CID 11843834
2-Ethyl-6-fluoro-3-{1-[3-(4-fluorophenylsulfanyl)-propyl]-piperidin-4-YL}-1-phenyl-1H-indole
CID 11952524
1-(4-Fluoro-phenyl)-4-[5-(4-fluoro-phenyl)-1H-pyrrol-2-ylmethyl]-piperazine
CID 14198556
4-[[1-(4-Fluorophenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine
CID 25210287
8-Fluoro-2-methyl-5-(2-p-tolylethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 44126328
8-Fluoro-2-methyl-5-((Z)-styryl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 46224917
8-Fluoro-2-methyl-5-phenethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 46225000
2-Ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-methylindole
CID 57718829
Tandamine Hydrochloride
CID 65474
N,N-dimethyl-1-(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methanamine
CID 10758070
1-Methyl-2,6-bis(2-phenylethyl)pyridin-1-ium
CID 11178961

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[5-(2-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]methyl]thiomorpholine (CID 3008113) is 4-[[5-(2-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[5-(2-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[5-(2-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]methyl]thiomorpholine is Cc1c(CN2CCSCC2)cc(-c2ccccc2F)n1-c1ccccc1.
What is the InChIKey of 4-[[5-(2-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]methyl]thiomorpholine?
The InChIKey is YQFPLEJVJKVWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2S/c1-17-18(16-24-11-13-26-14-12-24)15-22(20-9-5-6-10-21(20)23)25(17)19-7-3-2-4-8-19/h2-10,15H,11-14,16H2,1H3.
What are the key properties of 4-[[5-(2-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]methyl]thiomorpholine?
4-[[5-(2-fluorophenyl)-2-methyl-1-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-[[5-(2-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]methyl]thiomorpholine is sourced from PubChem (CID 3008113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).