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

C23H24N4O3S — CID 133155625

IUPACmethyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
SMILESCOC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccccc1OC
InChIInChI=1S/C23H24N4O3S/c1-29-19-11-4-3-9-17(19)26-14-7-10-18(26)22-21(16-8-5-6-13-24-16)25-23(31)27(22)15-12-20(28)30-2/h3-11,13-14,21-22H,12,15H2,1-2H3,(H,25,31)
InChIKeyXQSVVZRKIBLREC-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.42
Rot. Bonds7

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

methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate (PubChem CID 133155625) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
PubChem CID133155625
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Namemethyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
SMILESCOC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccccc1OC
InChIInChI=1S/C23H24N4O3S/c1-29-19-11-4-3-9-17(19)26-14-7-10-18(26)22-21(16-8-5-6-13-24-16)25-23(31)27(22)15-12-20(28)30-2/h3-11,13-14,21-22H,12,15H2,1-2H3,(H,25,31)
InChIKeyXQSVVZRKIBLREC-UHFFFAOYSA-N
XLogP3.42
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.42
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-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133155759
1-[2-(dimethylamino)ethyl]-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223389
2-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100656813
5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222890
3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133155713
methyl 3-[5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155636
3-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 100719251
methyl 2-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133208899
methyl 4-[2-[(4R,5R)-3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100719792
3-[(4S,5S)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 100718189
N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208842
methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155789

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?
The IUPAC name of methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate (CID 133155625) is methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate is COC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccccc1OC.
What is the InChIKey of methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?
The InChIKey is XQSVVZRKIBLREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-29-19-11-4-3-9-17(19)26-14-7-10-18(26)22-21(16-8-5-6-13-24-16)25-23(31)27(22)15-12-20(28)30-2/h3-11,13-14,21-22H,12,15H2,1-2H3,(H,25,31).
What are the key properties of methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?
methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate has a molecular weight of 436.54 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate is sourced from PubChem (CID 133155625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).