ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C27H32N4O5S2 — CID 10099246

IUPACethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(C3CC3)nc(SC)c2C(=O)OCC)cc1
InChIInChI=1S/C27H32N4O5S2/c1-4-16-28-27(33)30-38(34,35)22-9-7-6-8-21(22)19-12-10-18(11-13-19)17-31-23(26(32)36-5-2)25(37-3)29-24(31)20-14-15-20/h6-13,20H,4-5,14-17H2,1-3H3,(H2,28,30,33)
InChIKeyLAPXMKPSYCKFCH-UHFFFAOYSA-N
MW556.71 g/mol
LogP4.77
Rot. Bonds11

About ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate

ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 10099246) has the molecular formula C27H32N4O5S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
PubChem CID10099246
Molecular FormulaC27H32N4O5S2
Molecular Weight556.71 g/mol
Exact Mass556.18
IUPAC Nameethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(C3CC3)nc(SC)c2C(=O)OCC)cc1
InChIInChI=1S/C27H32N4O5S2/c1-4-16-28-27(33)30-38(34,35)22-9-7-6-8-21(22)19-12-10-18(11-13-19)17-31-23(26(32)36-5-2)25(37-3)29-24(31)20-14-15-20/h6-13,20H,4-5,14-17H2,1-3H3,(H2,28,30,33)
InChIKeyLAPXMKPSYCKFCH-UHFFFAOYSA-N
XLogP4.77
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10348372
1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11813838
methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate
CID 10483924
2-butyl-5-phenylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10461320
2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
1-[2-[4-[(2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 10028954
2-butyl-5-methylsulfinyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10325487
1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea
CID 57253837
dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11585346
N-[2-[4-[[5-(aminomethyl)-4-ethyl-2-propoxyimidazol-1-yl]methyl]phenyl]phenyl]sulfonylacetamide
CID 68720224
ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate
CID 18944047

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 10099246) is ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(C3CC3)nc(SC)c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is LAPXMKPSYCKFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5S2/c1-4-16-28-27(33)30-38(34,35)22-9-7-6-8-21(22)19-12-10-18(11-13-19)17-31-23(26(32)36-5-2)25(37-3)29-24(31)20-14-15-20/h6-13,20H,4-5,14-17H2,1-3H3,(H2,28,30,33).
What are the key properties of ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 556.71 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 10099246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).