methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate

C19H24N4O2S — CID 133155789

IUPACmethyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1ccc(C)n1C
InChIInChI=1S/C19H24N4O2S/c1-13-9-10-15(22(13)2)18-17(14-7-4-5-11-20-14)21-19(26)23(18)12-6-8-16(24)25-3/h4-5,7,9-11,17-18H,6,8,12H2,1-3H3,(H,21,26)
InChIKeyGPATUNJLKCTKDA-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.65
Rot. Bonds6

About methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate

methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate (PubChem CID 133155789) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
PubChem CID133155789
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Namemethyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1ccc(C)n1C
InChIInChI=1S/C19H24N4O2S/c1-13-9-10-15(22(13)2)18-17(14-7-4-5-11-20-14)21-19(26)23(18)12-6-8-16(24)25-3/h4-5,7,9-11,17-18H,6,8,12H2,1-3H3,(H,21,26)
InChIKeyGPATUNJLKCTKDA-UHFFFAOYSA-N
XLogP2.65
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate 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-butyl-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222218
methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155802
3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 133244416
methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate
CID 133155440
methyl 4-[5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155885
methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155915
methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155794
methyl 4-[5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155788
3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 133197728
methyl 4-[5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155891
methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155625
methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155601

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The IUPAC name of methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate (CID 133155789) is methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The canonical SMILES for methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate is COC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1ccc(C)n1C.
What is the InChIKey of methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The InChIKey is GPATUNJLKCTKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-13-9-10-15(22(13)2)18-17(14-7-4-5-11-20-14)21-19(26)23(18)12-6-8-16(24)25-3/h4-5,7,9-11,17-18H,6,8,12H2,1-3H3,(H,21,26).
What are the key properties of methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate has a molecular weight of 372.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate is sourced from PubChem (CID 133155789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).