ethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate

C18H24N2O4S2 — CID 20938501

IUPACethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCc1ccc(SC)cc1
InChIInChI=1S/C18H24N2O4S2/c1-5-24-18(21)16-12(2)20-13(3)17(16)26(22,23)19-11-10-14-6-8-15(25-4)9-7-14/h6-9,19-20H,5,10-11H2,1-4H3
InChIKeyAZLSCPOJWPMHIX-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.05
Rot. Bonds8

About ethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 20938501) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate
PubChem CID20938501
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Nameethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCc1ccc(SC)cc1
InChIInChI=1S/C18H24N2O4S2/c1-5-24-18(21)16-12(2)20-13(3)17(16)26(22,23)19-11-10-14-6-8-15(25-4)9-7-14/h6-9,19-20H,5,10-11H2,1-4H3
InChIKeyAZLSCPOJWPMHIX-UHFFFAOYSA-N
XLogP3.05
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,5-dimethyl-1-[(4-methylphenyl)sulfonyl]-1H-pyrrole-3-carboxylate
CID 3245438
ethyl 2,5-dimethyl-4-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-1H-pyrrole-3-carboxylate
CID 16023251
ethyl 4-({4-[(2-ethylphenyl)carbamoyl]piperidin-1-yl}sulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16025410
Ethyl 1,2,5-trimethyl-4-[({[(4-methylphenyl)methyl]carbamoyl}methyl)sulfamoyl]-1H-pyrrole-3-carboxylate
CID 16033386
ethyl 2,5-dimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-1H-pyrrole-3-carboxylate
CID 20923388
Ethyl 4-({2-[4-(2-fluorophenyl)piperazin-1-YL]ethyl}sulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20923416
ethyl 2,5-dimethyl-4-(2-thiophen-2-ylethylsulfamoyl)-1H-pyrrole-3-carboxylate
CID 20923421
ethyl 2,5-dimethyl-4-{[2-(3-methylthiophen-2-yl)ethyl]sulfamoyl}-1H-pyrrole-3-carboxylate
CID 20923423
ethyl 4-{[benzyl(methyl)amino]sulfonyl}-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 20927253
Ethyl 1,2,5-trimethyl-4-[(2-phenylethyl)sulfamoyl]-1H-pyrrole-3-carboxylate
CID 20927304
Ethyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1,2,5-trimethylpyrrole-3-carboxylate
CID 20927325
Ethyl 4-[(4-fluoro-2-methylphenyl)sulfamoyl]-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 20927335

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate (CID 20938501) is ethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCc1ccc(SC)cc1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is AZLSCPOJWPMHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-5-24-18(21)16-12(2)20-13(3)17(16)26(22,23)19-11-10-14-6-8-15(25-4)9-7-14/h6-9,19-20H,5,10-11H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).