methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

C29H28N4O3S — CID 100603167

IUPACmethyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1
InChIInChI=1S/C29H28N4O3S/c1-19(2)36-21-15-13-20(14-16-21)33-27(26(31-29(33)37)23-10-6-7-17-30-23)25-12-8-18-32(25)24-11-5-4-9-22(24)28(34)35-3/h4-19,26-27H,1-3H3,(H,31,37)/t26-,27+/m1/s1
InChIKeyUOFVHLBGYCDIDE-SXOMAYOGSA-N
MW512.64 g/mol
LogP5.62
Rot. Bonds7

About methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 100603167) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
PubChem CID100603167
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Namemethyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1
InChIInChI=1S/C29H28N4O3S/c1-19(2)36-21-15-13-20(14-16-21)33-27(26(31-29(33)37)23-10-6-7-17-30-23)25-12-8-18-32(25)24-11-5-4-9-22(24)28(34)35-3/h4-19,26-27H,1-3H3,(H,31,37)/t26-,27+/m1/s1
InChIKeyUOFVHLBGYCDIDE-SXOMAYOGSA-N
XLogP5.62
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 55.62
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 2-[2-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100515934
5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244051
(4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100601602
(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100601453
(4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100600598
methyl 2-[2-[(4S,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100590341
methyl 2-[2-[(4S,5S)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100590350
methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100578178
(4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602670
(4R,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100601527
(4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598012
methyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133155759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 100603167) is methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1.
What is the InChIKey of methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The InChIKey is UOFVHLBGYCDIDE-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-19(2)36-21-15-13-20(14-16-21)33-27(26(31-29(33)37)23-10-6-7-17-30-23)25-12-8-18-32(25)24-11-5-4-9-22(24)28(34)35-3/h4-19,26-27H,1-3H3,(H,31,37)/t26-,27+/m1/s1.
What are the key properties of methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 512.64 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 100603167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).