4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid

C11H13NO4S3 — CID 114187437

IUPAC4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid
SMILESC#CCSCCNS(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C11H13NO4S3/c1-3-5-17-6-4-12-19(15,16)10-8(2)7-18-9(10)11(13)14/h1,7,12H,4-6H2,2H3,(H,13,14)
InChIKeyXVTBFZZMHYOMMT-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.40
Rot. Bonds7

About 4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid

4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid (PubChem CID 114187437) has the molecular formula C11H13NO4S3 and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid
PubChem CID114187437
Molecular FormulaC11H13NO4S3
Molecular Weight319.43 g/mol
Exact Mass319.00
IUPAC Name4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid
SMILESC#CCSCCNS(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C11H13NO4S3/c1-3-5-17-6-4-12-19(15,16)10-8(2)7-18-9(10)11(13)14/h1,7,12H,4-6H2,2H3,(H,13,14)
InChIKeyXVTBFZZMHYOMMT-UHFFFAOYSA-N
XLogP1.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 106305301
3-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748133
3-(2-carbamoyloxyethylsulfamoyl)-4-methylthiophene-2-carboxylic acid
CID 102749185
3-[2-(cyclopropanecarbonylamino)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102749291
methyl 3-(but-3-ynylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 102748829
4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid
CID 102749301
4-methyl-3-[(3-methyl-2-propan-2-ylbutyl)sulfamoyl]thiophene-2-carboxylic acid
CID 102903671
3-[(3-hydroxy-4-methoxybutyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 106244525
4-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 102748450
3,5-dimethyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-sulfonamide
CID 103914933
3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102749121
3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426922

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid (CID 114187437) is 4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid is C#CCSCCNS(=O)(=O)c1c(C)csc1C(=O)O.
What is the InChIKey of 4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is XVTBFZZMHYOMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S3/c1-3-5-17-6-4-12-19(15,16)10-8(2)7-18-9(10)11(13)14/h1,7,12H,4-6H2,2H3,(H,13,14).
What are the key properties of 4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid?
4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 114187437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).