methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

C24H26N4O3S — CID 133223524

IUPACmethyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1
InChIInChI=1S/C24H26N4O3S/c1-27(2)14-15-28-22(21(26-24(28)32)18-6-4-5-13-25-18)20-12-11-19(31-20)16-7-9-17(10-8-16)23(29)30-3/h4-13,21-22H,14-15H2,1-3H3,(H,26,32)
InChIKeyBUZBCYZZTNAYRG-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.66
Rot. Bonds7

About methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 133223524) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
PubChem CID133223524
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Namemethyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1
InChIInChI=1S/C24H26N4O3S/c1-27(2)14-15-28-22(21(26-24(28)32)18-6-4-5-13-25-18)20-12-11-19(31-20)16-7-9-17(10-8-16)23(29)30-3/h4-13,21-22H,14-15H2,1-3H3,(H,26,32)
InChIKeyBUZBCYZZTNAYRG-UHFFFAOYSA-N
XLogP3.66
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[5-(3-benzyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate
CID 133181181
methyl 4-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133181696
1-[2-(dimethylamino)ethyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223488
3-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133223494
methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133182492
methyl 4-[5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155891
4-[5-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133155397
methyl 4-[5-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133223939
methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155763
methyl 4-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100510166
methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100510176
methyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133222517

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 133223524) is methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1.
What is the InChIKey of methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The InChIKey is BUZBCYZZTNAYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-27(2)14-15-28-22(21(26-24(28)32)18-6-4-5-13-25-18)20-12-11-19(31-20)16-7-9-17(10-8-16)23(29)30-3/h4-13,21-22H,14-15H2,1-3H3,(H,26,32).
What are the key properties of methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 450.56 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 133223524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).