potassium 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C26H31KN4O5S2 — CID 23666226

IUPACpotassium 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1.[K+]
InChIInChI=1S/C26H32N4O5S2.K/c1-4-6-11-22-28-24(36-3)23(25(31)32)30(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)37(34,35)29-26(33)27-16-5-2;/h7-10,12-15H,4-6,11,16-17H2,1-3H3,(H,31,32)(H2,27,29,33);/q;+1/p-1
InChIKeyADJDSKWTIYUCDV-UHFFFAOYSA-M
MW582.79 g/mol
LogP0.43
Rot. Bonds12

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

potassium 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 23666226) has the molecular formula C26H31KN4O5S2 and a molecular weight of 582.79 g/mol. Its IUPAC name is potassium 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namepotassium 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
PubChem CID23666226
Molecular FormulaC26H31KN4O5S2
Molecular Weight582.79 g/mol
Exact Mass582.14
IUPAC Namepotassium 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1.[K+]
InChIInChI=1S/C26H32N4O5S2.K/c1-4-6-11-22-28-24(36-3)23(25(31)32)30(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)37(34,35)29-26(33)27-16-5-2;/h7-10,12-15H,4-6,11,16-17H2,1-3H3,(H,31,32)(H2,27,29,33);/q;+1/p-1
InChIKeyADJDSKWTIYUCDV-UHFFFAOYSA-M
XLogP0.43
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.79
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-(2''-Propylaminocarbonylsulfamoyl-biphenyl-4-ylmethyl)-5-methylsulfanyl-2-propyl-3H-imidazole-4-carboxylic acid
CID 9807029
Fonsartan free acid
CID 9809280
2-Butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10053916
2-Butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide
CID 10370151
ethyl 2-butyl-4-(methylthio)-1-[[2'-[[[(propylamino)-carbonyl]-amino]-sulfonyl]-(1,1'-biphenyl)-4-yl]-methyl]-1H-imidazole-5-carboxylate
CID 10393298
2-Butyl-5-methylsulfanyl-3-[[4-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 9985883
Benzyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 9986534
2-Butyl-5-(difluoromethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10008410
2-Butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid
CID 10008911
2-Butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10031529
2-Butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid
CID 10052763
2-Butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10077138

Frequently Asked Questions

What is the IUPAC name of potassium 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of potassium 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 23666226) is potassium 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for potassium 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for potassium 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1.[K+].
What is the InChIKey of potassium 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is ADJDSKWTIYUCDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32N4O5S2.K/c1-4-6-11-22-28-24(36-3)23(25(31)32)30(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)37(34,35)29-26(33)27-16-5-2;/h7-10,12-15H,4-6,11,16-17H2,1-3H3,(H,31,32)(H2,27,29,33);/q;+1/p-1.
What are the key properties of potassium 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
potassium 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 582.79 g/mol, XLogP of 0.43, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 23666226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).