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

C27H24N4O3S — CID 133182987

IUPACmethyl 4-[2-[3-(3-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2cccc(OC)c2)cc1
InChIInChI=1S/C27H24N4O3S/c1-33-21-8-5-7-20(17-21)31-25(24(29-27(31)35)22-9-3-4-15-28-22)23-10-6-16-30(23)19-13-11-18(12-14-19)26(32)34-2/h3-17,24-25H,1-2H3,(H,29,35)
InChIKeyXUKJEPGNPNKQPZ-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.84
Rot. Bonds6

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

methyl 4-[2-[3-(3-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 133182987) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is methyl 4-[2-[3-(3-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(3-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
PubChem CID133182987
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Namemethyl 4-[2-[3-(3-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2cccc(OC)c2)cc1
InChIInChI=1S/C27H24N4O3S/c1-33-21-8-5-7-20(17-21)31-25(24(29-27(31)35)22-9-3-4-15-28-22)23-10-6-16-30(23)19-13-11-18(12-14-19)26(32)34-2/h3-17,24-25H,1-2H3,(H,29,35)
InChIKeyXUKJEPGNPNKQPZ-UHFFFAOYSA-N
XLogP4.84
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100516006
methyl 4-[2-[(4S,5S)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100504045
1-(4-hydroxyphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156383
1-(3,4-dimethylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133158241
methyl 4-[2-[(4S,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100546894
methyl 4-[2-[(4S,5S)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100590426
methyl 4-[2-[3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133242877
methyl 3-[2-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100504030
methyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133243940
methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100596147
N-[4-[(4R,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100618418
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100508224

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(3-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2-[3-(3-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 133182987) is methyl 4-[2-[3-(3-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-(3-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2-[3-(3-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 4-[2-[3-(3-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The InChIKey is XUKJEPGNPNKQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-33-21-8-5-7-20(17-21)31-25(24(29-27(31)35)22-9-3-4-15-28-22)23-10-6-16-30(23)19-13-11-18(12-14-19)26(32)34-2/h3-17,24-25H,1-2H3,(H,29,35).
What are the key properties of methyl 4-[2-[3-(3-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
methyl 4-[2-[3-(3-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 484.58 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(3-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 133182987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).