4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid

C10H15NO5S3 — CID 102749301

IUPAC4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)NCCCS(C)=O
InChIInChI=1S/C10H15NO5S3/c1-7-6-17-8(10(12)13)9(7)19(15,16)11-4-3-5-18(2)14/h6,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyAEBNYSRAQSMEAO-UHFFFAOYSA-N
MW325.43 g/mol
LogP0.80
Rot. Bonds7

About 4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid

4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid (PubChem CID 102749301) has the molecular formula C10H15NO5S3 and a molecular weight of 325.43 g/mol. Its IUPAC name is 4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid
PubChem CID102749301
Molecular FormulaC10H15NO5S3
Molecular Weight325.43 g/mol
Exact Mass325.01
IUPAC Name4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)NCCCS(C)=O
InChIInChI=1S/C10H15NO5S3/c1-7-6-17-8(10(12)13)9(7)19(15,16)11-4-3-5-18(2)14/h6,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyAEBNYSRAQSMEAO-UHFFFAOYSA-N
XLogP0.80
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.80
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

3-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748133
3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 106305301
3-(2-carbamoyloxyethylsulfamoyl)-4-methylthiophene-2-carboxylic acid
CID 102749185
3-[2-(cyclopropanecarbonylamino)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102749291
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-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid
CID 114187437
4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid
CID 102749042
4-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 102748450
3-(5-hydroxypentan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid
CID 102749031
4-(2-methylsulfinylethylsulfamoyl)thiophene-2-carboxylic acid
CID 104654649
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-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid (CID 102749301) is 4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1S(=O)(=O)NCCCS(C)=O.
What is the InChIKey of 4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is AEBNYSRAQSMEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S3/c1-7-6-17-8(10(12)13)9(7)19(15,16)11-4-3-5-18(2)14/h6,11H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid?
4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid has a molecular weight of 325.43 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 102749301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).