ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H28N4O5S2 — CID 3438338

IUPACethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCCCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H28N4O5S2/c1-5-7-10-26-17-9-8-15(33(23,29)30)11-16(17)25-22(26)32-12-18(27)20-13(3)19(14(4)24-20)21(28)31-6-2/h8-9,11,24H,5-7,10,12H2,1-4H3,(H2,23,29,30)
InChIKeySXWSXEXNJWDUSF-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.58
Rot. Bonds10

About ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 3438338) has the molecular formula C22H28N4O5S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID3438338
Molecular FormulaC22H28N4O5S2
Molecular Weight492.62 g/mol
Exact Mass492.15
IUPAC Nameethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCCCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H28N4O5S2/c1-5-7-10-26-17-9-8-15(33(23,29)30)11-16(17)25-22(26)32-12-18(27)20-13(3)19(14(4)24-20)21(28)31-6-2/h8-9,11,24H,5-7,10,12H2,1-4H3,(H2,23,29,30)
InChIKeySXWSXEXNJWDUSF-UHFFFAOYSA-N
XLogP3.58
TPSA137.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932
ethyl 2,4-dimethyl-5-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 4075099
ethyl 5-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40689142
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4798928
2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918
ethyl 5-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2575262
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 4809907
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 25044033
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide
CID 40743311
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 4193265
methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 7043281

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 3438338) is ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCCCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is SXWSXEXNJWDUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S2/c1-5-7-10-26-17-9-8-15(33(23,29)30)11-16(17)25-22(26)32-12-18(27)20-13(3)19(14(4)24-20)21(28)31-6-2/h8-9,11,24H,5-7,10,12H2,1-4H3,(H2,23,29,30).
What are the key properties of ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3438338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).