2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C25H28N4O3S — CID 133222593

IUPAC2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCOCCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccccc2C(=O)O)c1C
InChIInChI=1S/C25H28N4O3S/c1-16-15-19(17(2)29(16)21-11-5-4-9-18(21)24(30)31)23-22(20-10-6-7-12-26-20)27-25(33)28(23)13-8-14-32-3/h4-7,9-12,15,22-23H,8,13-14H2,1-3H3,(H,27,33)(H,30,31)
InChIKeyWBZHJEPQTHDXFW-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.20
Rot. Bonds8

About 2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 133222593) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID133222593
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCOCCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccccc2C(=O)O)c1C
InChIInChI=1S/C25H28N4O3S/c1-16-15-19(17(2)29(16)21-11-5-4-9-18(21)24(30)31)23-22(20-10-6-7-12-26-20)27-25(33)28(23)13-8-14-32-3/h4-7,9-12,15,22-23H,8,13-14H2,1-3H3,(H,27,33)(H,30,31)
InChIKeyWBZHJEPQTHDXFW-UHFFFAOYSA-N
XLogP4.20
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133223271
5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222586
2-[2,5-dimethyl-3-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133208644
methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133223190
2-[3-[(4R,5S)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100675166
2-[3-[(4S,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100704684
3-[3-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 133222271
methyl 2-[3-[(4S,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 100664053
5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222568
5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182095
methyl 2-[2,5-dimethyl-3-[(4R,5S)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100686512
methyl 4-[5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155788

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 133222593) is 2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is COCCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccccc2C(=O)O)c1C.
What is the InChIKey of 2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is WBZHJEPQTHDXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-16-15-19(17(2)29(16)21-11-5-4-9-18(21)24(30)31)23-22(20-10-6-7-12-26-20)27-25(33)28(23)13-8-14-32-3/h4-7,9-12,15,22-23H,8,13-14H2,1-3H3,(H,27,33)(H,30,31).
What are the key properties of 2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 464.59 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 133222593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).