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

C24H24N4O4S — CID 133155759

IUPACmethyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccccc1C(=O)OC
InChIInChI=1S/C24H24N4O4S/c1-31-20(29)12-15-28-22(21(26-24(28)33)17-9-5-6-13-25-17)19-11-7-14-27(19)18-10-4-3-8-16(18)23(30)32-2/h3-11,13-14,21-22H,12,15H2,1-2H3,(H,26,33)
InChIKeyKRDPUMIVUCYELA-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.19
Rot. Bonds7

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

methyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 133155759) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is methyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
PubChem CID133155759
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Namemethyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccccc1C(=O)OC
InChIInChI=1S/C24H24N4O4S/c1-31-20(29)12-15-28-22(21(26-24(28)33)17-9-5-6-13-25-17)19-11-7-14-27(19)18-10-4-3-8-16(18)23(30)32-2/h3-11,13-14,21-22H,12,15H2,1-2H3,(H,26,33)
InChIKeyKRDPUMIVUCYELA-UHFFFAOYSA-N
XLogP3.19
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155625
methyl 2-[2-[(4R,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100686613
methyl 2-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133208899
methyl 2-[2-[(4R,5R)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100534215
methyl 2-[2-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100707828
3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133155713
methyl 3-[5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155636
methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100603167
methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155789
methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155802
methyl 2-[2-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100515934
methyl 4-[5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155885

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 133155759) is methyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The InChIKey is KRDPUMIVUCYELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-31-20(29)12-15-28-22(21(26-24(28)33)17-9-5-6-13-25-17)19-11-7-14-27(19)18-10-4-3-8-16(18)23(30)32-2/h3-11,13-14,21-22H,12,15H2,1-2H3,(H,26,33).
What are the key properties of methyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
methyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 464.55 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 133155759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).