methyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate

C22H28N4O5S2 — CID 55811912

IUPACmethyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1sccc1C(=O)OC)n2CC
InChIInChI=1S/C22H28N4O5S2/c1-5-25(6-2)33(29,30)15-8-9-18-17(14-15)23-19(26(18)7-3)10-11-20(27)24-21-16(12-13-32-21)22(28)31-4/h8-9,12-14H,5-7,10-11H2,1-4H3,(H,24,27)
InChIKeyHZZGQTOTWDZXLE-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.51
Rot. Bonds10

About methyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate

methyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate (PubChem CID 55811912) has the molecular formula C22H28N4O5S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate
PubChem CID55811912
Molecular FormulaC22H28N4O5S2
Molecular Weight492.62 g/mol
Exact Mass492.15
IUPAC Namemethyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1sccc1C(=O)OC)n2CC
InChIInChI=1S/C22H28N4O5S2/c1-5-25(6-2)33(29,30)15-8-9-18-17(14-15)23-19(26(18)7-3)10-11-20(27)24-21-16(12-13-32-21)22(28)31-4/h8-9,12-14H,5-7,10-11H2,1-4H3,(H,24,27)
InChIKeyHZZGQTOTWDZXLE-UHFFFAOYSA-N
XLogP3.51
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-naphthalen-1-ylpropanamide
CID 26087233
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-fluorophenyl)propanamide
CID 26114901
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-ethoxyphenyl)propanamide
CID 26736268
N-cycloheptyl-3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 3899402
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1H-indazol-5-yl)propanamide
CID 112808710
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
CID 42972539
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
methyl 2-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]thiophene-3-carboxylate
CID 55812102
N-[1-(4-chlorophenyl)ethyl]-3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 112761351
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 35613656
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-methoxyethyl)propanamide
CID 24559345
N-(2-acetylphenyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 30250318

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate (CID 55811912) is methyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1sccc1C(=O)OC)n2CC.
What is the InChIKey of methyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate?
The InChIKey is HZZGQTOTWDZXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S2/c1-5-25(6-2)33(29,30)15-8-9-18-17(14-15)23-19(26(18)7-3)10-11-20(27)24-21-16(12-13-32-21)22(28)31-4/h8-9,12-14H,5-7,10-11H2,1-4H3,(H,24,27).
What are the key properties of methyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate?
methyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 55811912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).