1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid

C10H16N2O4S2 — CID 43644613

IUPAC1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)NCCSC)cc1C(=O)O
InChIInChI=1S/C10H16N2O4S2/c1-3-12-7-8(6-9(12)10(13)14)18(15,16)11-4-5-17-2/h6-7,11H,3-5H2,1-2H3,(H,13,14)
InChIKeyLIOONAJFKNTCQV-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.85
Rot. Bonds7

About 1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid

1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid (PubChem CID 43644613) has the molecular formula C10H16N2O4S2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid
PubChem CID43644613
Molecular FormulaC10H16N2O4S2
Molecular Weight292.38 g/mol
Exact Mass292.06
IUPAC Name1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)NCCSC)cc1C(=O)O
InChIInChI=1S/C10H16N2O4S2/c1-3-12-7-8(6-9(12)10(13)14)18(15,16)11-4-5-17-2/h6-7,11H,3-5H2,1-2H3,(H,13,14)
InChIKeyLIOONAJFKNTCQV-UHFFFAOYSA-N
XLogP0.85
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid
CID 61403829
4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644614
1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid
CID 115515817
1-ethyl-4-(2-sulfamoylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644646
1-ethyl-4-(3-hydroxybutylsulfamoyl)pyrrole-2-carboxylic acid
CID 64928887
1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid
CID 113437792
1-ethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 62641780
4-[(2-amino-2-oxoethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 43644264
4-(2-cyclopentylethylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 60920573
1-ethyl-4-(2-pyrazol-1-ylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 61462573
1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid
CID 107266395
4-(cyclopropylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 43644226

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid (CID 43644613) is 1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid is CCn1cc(S(=O)(=O)NCCSC)cc1C(=O)O.
What is the InChIKey of 1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid?
The InChIKey is LIOONAJFKNTCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S2/c1-3-12-7-8(6-9(12)10(13)14)18(15,16)11-4-5-17-2/h6-7,11H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid?
1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 43644613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).