ethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate

C21H28N4O2S — CID 133155478

IUPACethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=S)NC(c2ccccn2)C1c1cc(C)n(C(C)C)c1C
InChIInChI=1S/C21H28N4O2S/c1-6-27-18(26)12-24-20(16-11-14(4)25(13(2)3)15(16)5)19(23-21(24)28)17-9-7-8-10-22-17/h7-11,13,19-20H,6,12H2,1-5H3,(H,23,28)
InChIKeyWLBKBNBIHJCZPQ-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.62
Rot. Bonds6

About ethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate

ethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 133155478) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is ethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID133155478
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Nameethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=S)NC(c2ccccn2)C1c1cc(C)n(C(C)C)c1C
InChIInChI=1S/C21H28N4O2S/c1-6-27-18(26)12-24-20(16-11-14(4)25(13(2)3)15(16)5)19(23-21(24)28)17-9-7-8-10-22-17/h7-11,13,19-20H,6,12H2,1-5H3,(H,23,28)
InChIKeyWLBKBNBIHJCZPQ-UHFFFAOYSA-N
XLogP3.62
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate 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

methyl 3-[3-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133155587
ethyl 2-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
CID 133155500
ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
CID 133155451
ethyl 2-[5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
CID 133155519
3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 133208478
3-[(4R,5R)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
CID 100673892
3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 133209460
N-[4-[(4S,5R)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100555179
2-[5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 133208312
5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133243987
N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide
CID 100657651
5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133183714

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate (CID 133155478) is ethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate is CCOC(=O)CN1C(=S)NC(c2ccccn2)C1c1cc(C)n(C(C)C)c1C.
What is the InChIKey of ethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is WLBKBNBIHJCZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-6-27-18(26)12-24-20(16-11-14(4)25(13(2)3)15(16)5)19(23-21(24)28)17-9-7-8-10-22-17/h7-11,13,19-20H,6,12H2,1-5H3,(H,23,28).
What are the key properties of ethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate?
ethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 400.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 133155478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).