3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid

C11H17NO5S3 — CID 106305301

IUPAC3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)NCCSCCCO
InChIInChI=1S/C11H17NO5S3/c1-8-7-19-9(11(14)15)10(8)20(16,17)12-3-6-18-5-2-4-13/h7,12-13H,2-6H2,1H3,(H,14,15)
InChIKeyAMOBJLOUGJWWFY-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.15
Rot. Bonds9

About 3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid

3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 106305301) has the molecular formula C11H17NO5S3 and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid
PubChem CID106305301
Molecular FormulaC11H17NO5S3
Molecular Weight339.46 g/mol
Exact Mass339.03
IUPAC Name3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)NCCSCCCO
InChIInChI=1S/C11H17NO5S3/c1-8-7-19-9(11(14)15)10(8)20(16,17)12-3-6-18-5-2-4-13/h7,12-13H,2-6H2,1H3,(H,14,15)
InChIKeyAMOBJLOUGJWWFY-UHFFFAOYSA-N
XLogP1.15
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(2-prop-2-ynylsulfanylethylsulfamoyl)thiophene-2-carboxylic acid
CID 114187437
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-(2-carbamoyloxyethylsulfamoyl)-4-methylthiophene-2-carboxylic acid
CID 102749185
3-(5-hydroxypentan-2-ylsulfamoyl)-4-methylthiophene-2-carboxylic acid
CID 102749031
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
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 103834780
4-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 102748450
2,6-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834827
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103834788

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid (CID 106305301) is 3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1S(=O)(=O)NCCSCCCO.
What is the InChIKey of 3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is AMOBJLOUGJWWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S3/c1-8-7-19-9(11(14)15)10(8)20(16,17)12-3-6-18-5-2-4-13/h7,12-13H,2-6H2,1H3,(H,14,15).
What are the key properties of 3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid?
3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 339.46 g/mol, XLogP of 1.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 106305301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).