methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

C25H28N4O3S — CID 133155422

IUPACmethyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCCO)c2C)cc1
InChIInChI=1S/C25H28N4O3S/c1-16-15-20(17(2)29(16)19-10-8-18(9-11-19)24(31)32-3)23-22(21-7-4-5-12-26-21)27-25(33)28(23)13-6-14-30/h4-5,7-12,15,22-23,30H,6,13-14H2,1-3H3,(H,27,33)
InChIKeyVNDLTPWYPLKRBD-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.63
Rot. Bonds7

About methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 133155422) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID133155422
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Namemethyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCCO)c2C)cc1
InChIInChI=1S/C25H28N4O3S/c1-16-15-20(17(2)29(16)19-10-8-18(9-11-19)24(31)32-3)23-22(21-7-4-5-12-26-21)27-25(33)28(23)13-6-14-30/h4-5,7-12,15,22-23,30H,6,13-14H2,1-3H3,(H,27,33)
InChIKeyVNDLTPWYPLKRBD-UHFFFAOYSA-N
XLogP3.63
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2,5-dimethyl-3-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoate
CID 133221500
5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182085
methyl 4-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100686573
methyl 4-[3-[(4S,5R)-3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 100719684
5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182109
methyl 3-[3-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133223516
methyl 4-[3-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 100528025
methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133183313
methyl 4-[3-[3-(4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133156094
5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182056
1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222251
4-[3-[(4S,5R)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100667958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 133155422) is methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCCO)c2C)cc1.
What is the InChIKey of methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is VNDLTPWYPLKRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-16-15-20(17(2)29(16)19-10-8-18(9-11-19)24(31)32-3)23-22(21-7-4-5-12-26-21)27-25(33)28(23)13-6-14-30/h4-5,7-12,15,22-23,30H,6,13-14H2,1-3H3,(H,27,33).
What are the key properties of methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 464.59 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 133155422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).