1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone

C20H26N2OS — CID 56524842

IUPAC1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone
SMILESCc1cc(C(=O)CN2CCSCC2)c(C)n1CCc1ccccc1
InChIInChI=1S/C20H26N2OS/c1-16-14-19(20(23)15-21-10-12-24-13-11-21)17(2)22(16)9-8-18-6-4-3-5-7-18/h3-7,14H,8-13,15H2,1-2H3
InChIKeyBONHZUVYWVGZOJ-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.58
Rot. Bonds6

About 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone

1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone (PubChem CID 56524842) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone
PubChem CID56524842
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone
SMILESCc1cc(C(=O)CN2CCSCC2)c(C)n1CCc1ccccc1
InChIInChI=1S/C20H26N2OS/c1-16-14-19(20(23)15-21-10-12-24-13-11-21)17(2)22(16)9-8-18-6-4-3-5-7-18/h3-7,14H,8-13,15H2,1-2H3
InChIKeyBONHZUVYWVGZOJ-UHFFFAOYSA-N
XLogP3.58
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9442858
2-[4-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78817641
tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
CID 56524857
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 86909772
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003542
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 56527285
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8596859
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827244
1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 56526740
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone
CID 55461742
2-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78817647
2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8694219

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone (CID 56524842) is 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone is Cc1cc(C(=O)CN2CCSCC2)c(C)n1CCc1ccccc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone?
The InChIKey is BONHZUVYWVGZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-16-14-19(20(23)15-21-10-12-24-13-11-21)17(2)22(16)9-8-18-6-4-3-5-7-18/h3-7,14H,8-13,15H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone?
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone has a molecular weight of 342.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone is sourced from PubChem (CID 56524842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).