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

C27H30N4O3S — CID 125079785

IUPACmethyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)c2C)c1
InChIInChI=1S/C27H30N4O3S/c1-17-14-22(18(2)31(17)20-9-6-8-19(15-20)26(32)33-3)25-24(23-11-4-5-12-28-23)29-27(35)30(25)16-21-10-7-13-34-21/h4-6,8-9,11-12,14-15,21,24-25H,7,10,13,16H2,1-3H3,(H,29,35)/t21-,24-,25-/m1/s1
InChIKeyOQQMDOACTRVFAG-NQHRYMMQSA-N
MW490.63 g/mol
LogP4.43
Rot. Bonds6

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

methyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 125079785) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is methyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
PubChem CID125079785
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Namemethyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)c2C)c1
InChIInChI=1S/C27H30N4O3S/c1-17-14-22(18(2)31(17)20-9-6-8-19(15-20)26(32)33-3)25-24(23-11-4-5-12-28-23)29-27(35)30(25)16-21-10-7-13-34-21/h4-6,8-9,11-12,14-15,21,24-25H,7,10,13,16H2,1-3H3,(H,29,35)/t21-,24-,25-/m1/s1
InChIKeyOQQMDOACTRVFAG-NQHRYMMQSA-N
XLogP4.43
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate with MolForge

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Related Compounds

methyl 3-[3-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133223516
(4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125079844
5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223538
methyl 3-[3-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133155587
methyl 3-[3-[(4S,5S)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 100663970
(4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125081532
methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133157954
methyl 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(2-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100726124
methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133182317
methyl 3-[3-[(4S,5R)-3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 100719606
5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223618
(4S,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125081103

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 125079785) is methyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)c2C)c1.
What is the InChIKey of methyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The InChIKey is OQQMDOACTRVFAG-NQHRYMMQSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-17-14-22(18(2)31(17)20-9-6-8-19(15-20)26(32)33-3)25-24(23-11-4-5-12-28-23)29-27(35)30(25)16-21-10-7-13-34-21/h4-6,8-9,11-12,14-15,21,24-25H,7,10,13,16H2,1-3H3,(H,29,35)/t21-,24-,25-/m1/s1.
What are the key properties of methyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
methyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 490.63 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,5-dimethyl-3-[(4R,5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 125079785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).