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

C23H24N4O2S — CID 133221500

IUPACmethyl 4-[2,5-dimethyl-3-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3C)c2C)cc1
InChIInChI=1S/C23H24N4O2S/c1-14-13-18(15(2)27(14)17-10-8-16(9-11-17)22(28)29-4)21-20(25-23(30)26(21)3)19-7-5-6-12-24-19/h5-13,20-21H,1-4H3,(H,25,30)
InChIKeyYBHJBKOZDJMSCJ-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.88
Rot. Bonds4

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

methyl 4-[2,5-dimethyl-3-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoate (PubChem CID 133221500) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoate
PubChem CID133221500
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Namemethyl 4-[2,5-dimethyl-3-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3C)c2C)cc1
InChIInChI=1S/C23H24N4O2S/c1-14-13-18(15(2)27(14)17-10-8-16(9-11-17)22(28)29-4)21-20(25-23(30)26(21)3)19-7-5-6-12-24-19/h5-13,20-21H,1-4H3,(H,25,30)
InChIKeyYBHJBKOZDJMSCJ-UHFFFAOYSA-N
XLogP3.88
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[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
methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133155422
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
methyl 4-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133243054
methyl 4-[3-[(4R,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 100565755
methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133157954
methyl 4-[3-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 100584306
methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133182317
methyl 4-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 100553027

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoate (CID 133221500) is methyl 4-[2,5-dimethyl-3-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3C)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoate?
The InChIKey is YBHJBKOZDJMSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-14-13-18(15(2)27(14)17-10-8-16(9-11-17)22(28)29-4)21-20(25-23(30)26(21)3)19-7-5-6-12-24-19/h5-13,20-21H,1-4H3,(H,25,30).
What are the key properties of methyl 4-[2,5-dimethyl-3-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoate has a molecular weight of 420.54 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-(3-methyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoate is sourced from PubChem (CID 133221500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).