3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid

C11H13NO4S2 — CID 102749121

IUPAC3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
SMILESC#CCN(CC)S(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C11H13NO4S2/c1-4-6-12(5-2)18(15,16)10-8(3)7-17-9(10)11(13)14/h1,7H,5-6H2,2-3H3,(H,13,14)
InChIKeyJMVIBKPQZHEPJN-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.40
Rot. Bonds5

About 3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid

3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 102749121) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
PubChem CID102749121
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
SMILESC#CCN(CC)S(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C11H13NO4S2/c1-4-6-12(5-2)18(15,16)10-8(3)7-17-9(10)11(13)14/h1,7H,5-6H2,2-3H3,(H,13,14)
InChIKeyJMVIBKPQZHEPJN-UHFFFAOYSA-N
XLogP1.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl(3,3,3-trifluoropropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 154744674
3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748996
methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate
CID 102749123
3-[ethyl(oxolan-2-ylmethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748534
3-[ethyl(phenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102747558
methyl 3-[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102749118
methyl 3-[ethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748537
3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748749
methyl 3-[(2-amino-2-oxoethyl)-ethylsulfamoyl]-4-methylthiophene-2-carboxylate
CID 103101607
4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid
CID 114187437
4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
CID 102748355
5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid
CID 82891296

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid (CID 102749121) is 3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid is C#CCN(CC)S(=O)(=O)c1c(C)csc1C(=O)O.
What is the InChIKey of 3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is JMVIBKPQZHEPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S2/c1-4-6-12(5-2)18(15,16)10-8(3)7-17-9(10)11(13)14/h1,7H,5-6H2,2-3H3,(H,13,14).
What are the key properties of 3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102749121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).