4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid

C12H17NO4S3 — CID 102749042

IUPAC4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)NCC1CCCCS1
InChIInChI=1S/C12H17NO4S3/c1-8-7-19-10(12(14)15)11(8)20(16,17)13-6-9-4-2-3-5-18-9/h7,9,13H,2-6H2,1H3,(H,14,15)
InChIKeyAKMAFJYVUNLLIY-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.32
Rot. Bonds5

About 4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid

4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid (PubChem CID 102749042) has the molecular formula C12H17NO4S3 and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid
PubChem CID102749042
Molecular FormulaC12H17NO4S3
Molecular Weight335.47 g/mol
Exact Mass335.03
IUPAC Name4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)NCC1CCCCS1
InChIInChI=1S/C12H17NO4S3/c1-8-7-19-10(12(14)15)11(8)20(16,17)13-6-9-4-2-3-5-18-9/h7,9,13H,2-6H2,1H3,(H,14,15)
InChIKeyAKMAFJYVUNLLIY-UHFFFAOYSA-N
XLogP2.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(cyclopropanecarbonylamino)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102749291
4-hydrazinyl-2,6-dimethyl-N-(thian-2-ylmethyl)benzenesulfonamide
CID 107328091
4-methyl-3-[(3-methyl-2-propan-2-ylbutyl)sulfamoyl]thiophene-2-carboxylic acid
CID 102903671
4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid
CID 102749301
3-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748133
3-[(4-ethylcyclohexyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748547
3-(2-carbamoyloxyethylsulfamoyl)-4-methylthiophene-2-carboxylic acid
CID 102749185
4-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 102748450
3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748810
3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 106305301
N-(cyclopentylmethyl)-4-methyl-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106026679
4-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 102748617

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid (CID 102749042) is 4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1S(=O)(=O)NCC1CCCCS1.
What is the InChIKey of 4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is AKMAFJYVUNLLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S3/c1-8-7-19-10(12(14)15)11(8)20(16,17)13-6-9-4-2-3-5-18-9/h7,9,13H,2-6H2,1H3,(H,14,15).
What are the key properties of 4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid?
4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid has a molecular weight of 335.47 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 102749042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).