3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid

C13H21NO4S2 — CID 115325049

IUPAC3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)NCCCCC(C)C)sc1C(=O)O
InChIInChI=1S/C13H21NO4S2/c1-9(2)6-4-5-7-14-20(17,18)11-8-10(3)12(19-11)13(15)16/h8-9,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyYFARLFQIPOOVPN-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.86
Rot. Bonds8

About 3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid

3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid (PubChem CID 115325049) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid
PubChem CID115325049
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Name3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)NCCCCC(C)C)sc1C(=O)O
InChIInChI=1S/C13H21NO4S2/c1-9(2)6-4-5-7-14-20(17,18)11-8-10(3)12(19-11)13(15)16/h8-9,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyYFARLFQIPOOVPN-UHFFFAOYSA-N
XLogP2.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-amino-4-oxobutyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 60863201
5-[2-(dimethylamino)ethylsulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43314407
3-methyl-5-(2-methylpropoxysulfamoyl)thiophene-2-carboxylic acid
CID 82706091
3-methyl-5-[(3-methyl-2-propan-2-ylbutyl)sulfamoyl]thiophene-2-carboxylic acid
CID 102903686
5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid
CID 55102481
3-methyl-5-(propan-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 43314392
3-methyl-5-(prop-2-ynylsulfamoyl)thiophene-2-carboxylic acid
CID 43314508
5-(2,3-dihydroxypropylsulfamoyl)-3-methylthiophene-2-carboxylic acid
CID 66170587
5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid
CID 43314482
3-methyl-5-[[1-oxo-1-(propylamino)propan-2-yl]sulfamoyl]thiophene-2-carboxylic acid
CID 43706036
5-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 63296460
5-(1-cyclopropylethylsulfamoyl)-3-methylthiophene-2-carboxylic acid
CID 43533409

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid (CID 115325049) is 3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)NCCCCC(C)C)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is YFARLFQIPOOVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-9(2)6-4-5-7-14-20(17,18)11-8-10(3)12(19-11)13(15)16/h8-9,14H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid?
3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 115325049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).