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

C29H29N5O2S — CID 100534215

IUPACmethyl 2-[2-[(4R,5R)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1
InChIInChI=1S/C29H29N5O2S/c1-36-28(35)22-13-5-6-15-24(22)33-19-9-16-25(33)27-26(23-14-7-8-17-31-23)32-29(37)34(27)20-10-18-30-21-11-3-2-4-12-21/h2-9,11-17,19,26-27,30H,10,18,20H2,1H3,(H,32,37)/t26-,27-/m0/s1
InChIKeyJNECZYVELJIOLY-SVBPBHIXSA-N
MW511.65 g/mol
LogP5.13
Rot. Bonds9

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

methyl 2-[2-[(4R,5R)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 100534215) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is methyl 2-[2-[(4R,5R)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(4R,5R)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
PubChem CID100534215
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC Namemethyl 2-[2-[(4R,5R)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1
InChIInChI=1S/C29H29N5O2S/c1-36-28(35)22-13-5-6-15-24(22)33-19-9-16-25(33)27-26(23-14-7-8-17-31-23)32-29(37)34(27)20-10-18-30-21-11-3-2-4-12-21/h2-9,11-17,19,26-27,30H,10,18,20H2,1H3,(H,32,37)/t26-,27-/m0/s1
InChIKeyJNECZYVELJIOLY-SVBPBHIXSA-N
XLogP5.13
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133155759
(4R,5R)-1-(3-anilinopropyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100532064
1-(3-anilinopropyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242126
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-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100686613
(4R,5S)-1-(3-anilinopropyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100532267
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
1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242048
1-(3-anilinopropyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242139
(4R,5R)-1-(3-anilinopropyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100532718
2-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100656813
methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100603167

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4R,5R)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-[2-[(4R,5R)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 100534215) is methyl 2-[2-[(4R,5R)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[2-[(4R,5R)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-[2-[(4R,5R)-3-(3-anilinopropyl)-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)N1CCCNc1ccccc1.
What is the InChIKey of methyl 2-[2-[(4R,5R)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The InChIKey is JNECZYVELJIOLY-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-36-28(35)22-13-5-6-15-24(22)33-19-9-16-25(33)27-26(23-14-7-8-17-31-23)32-29(37)34(27)20-10-18-30-21-11-3-2-4-12-21/h2-9,11-17,19,26-27,30H,10,18,20H2,1H3,(H,32,37)/t26-,27-/m0/s1.
What are the key properties of methyl 2-[2-[(4R,5R)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
methyl 2-[2-[(4R,5R)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 511.65 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4R,5R)-3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 100534215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).