methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate

C18H22N4O2S — CID 133155915

IUPACmethyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1ccn(C)c1
InChIInChI=1S/C18H22N4O2S/c1-21-11-8-13(12-21)17-16(14-6-3-4-9-19-14)20-18(25)22(17)10-5-7-15(23)24-2/h3-4,6,8-9,11-12,16-17H,5,7,10H2,1-2H3,(H,20,25)
InChIKeyKSOBXRFFVMJBHN-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.35
Rot. Bonds6

About methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate

methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate (PubChem CID 133155915) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
PubChem CID133155915
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Namemethyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1ccn(C)c1
InChIInChI=1S/C18H22N4O2S/c1-21-11-8-13(12-21)17-16(14-6-3-4-9-19-14)20-18(25)22(17)10-5-7-15(23)24-2/h3-4,6,8-9,11-12,16-17H,5,7,10H2,1-2H3,(H,20,25)
InChIKeyKSOBXRFFVMJBHN-UHFFFAOYSA-N
XLogP2.35
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate with MolForge

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Related Compounds

1-(2-methoxyethyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222498
methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate
CID 133155440
methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155789
methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155802
N-(4-fluorophenyl)-3-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100693856
N-(2-ethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100678983
methyl 4-[5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155891
5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
CID 133181848
N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100707466
methyl 4-[5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155788
methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155794
methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155601

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The IUPAC name of methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate (CID 133155915) is methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The canonical SMILES for methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate is COC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1ccn(C)c1.
What is the InChIKey of methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The InChIKey is KSOBXRFFVMJBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-21-11-8-13(12-21)17-16(14-6-3-4-9-19-14)20-18(25)22(17)10-5-7-15(23)24-2/h3-4,6,8-9,11-12,16-17H,5,7,10H2,1-2H3,(H,20,25).
What are the key properties of methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate has a molecular weight of 358.47 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate is sourced from PubChem (CID 133155915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).