4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid

C11H17NO4S3 — CID 114247853

IUPAC4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid
SMILESCCSCCCNS(=O)(=O)c1cc(C(=O)O)sc1C
InChIInChI=1S/C11H17NO4S3/c1-3-17-6-4-5-12-19(15,16)10-7-9(11(13)14)18-8(10)2/h7,12H,3-6H2,1-2H3,(H,13,14)
InChIKeyWMQBHTMLWUUCBI-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.18
Rot. Bonds8

About 4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid

4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid (PubChem CID 114247853) has the molecular formula C11H17NO4S3 and a molecular weight of 323.46 g/mol. Its IUPAC name is 4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid
PubChem CID114247853
Molecular FormulaC11H17NO4S3
Molecular Weight323.46 g/mol
Exact Mass323.03
IUPAC Name4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid
SMILESCCSCCCNS(=O)(=O)c1cc(C(=O)O)sc1C
InChIInChI=1S/C11H17NO4S3/c1-3-17-6-4-5-12-19(15,16)10-7-9(11(13)14)18-8(10)2/h7,12H,3-6H2,1-2H3,(H,13,14)
InChIKeyWMQBHTMLWUUCBI-UHFFFAOYSA-N
XLogP2.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.18
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

2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-
CID 3042286
3-(Cyclopropylsulfamoyl)thiophene-2-carboxylic acid
CID 16227156
4-(Isopropylsulfonyl)-5-(methylthio)thiophene-2-carboxylic acid
CID 624460
4-(Isopropylsulfonyl)thiophene-2-carboxylic acid
CID 2820031
4-Sulfamoylthiophene-2-carboxylic acid
CID 1273926
3-(Cycloheptylsulfamoyl)thiophene-2-carboxylic acid
CID 17221131
3-(Thiomorpholine-4-sulfonyl)thiophene-2-carboxylic acid
CID 43146630
5-(2-Methanesulfonamidoethyl)thiophene-2-carboxylic acid
CID 16227026
3-(Methylsulfamoyl)thiophene-2-carboxylic acid
CID 16639914
4-(Pyrrolidin-1-ylsulfonyl)thiophene-2-carboxylic acid
CID 706587
4-[(Tert-butylamino)sulfonyl]-2-thiophenecarboxylic acid
CID 42562023
5-(Ethylsulfonylmethyl)-2-thiophenecarboxylic
CID 28303393

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid (CID 114247853) is 4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid is CCSCCCNS(=O)(=O)c1cc(C(=O)O)sc1C.
What is the InChIKey of 4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid?
The InChIKey is WMQBHTMLWUUCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S3/c1-3-17-6-4-5-12-19(15,16)10-7-9(11(13)14)18-8(10)2/h7,12H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid?
4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid has a molecular weight of 323.46 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfanylpropylsulfamoyl)-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 114247853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).