3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid

C12H16N2O5S2 — CID 102748749

IUPAC3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
SMILESCOCCN(CCC#N)S(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C12H16N2O5S2/c1-9-8-20-10(12(15)16)11(9)21(17,18)14(5-3-4-13)6-7-19-2/h8H,3,5-7H2,1-2H3,(H,15,16)
InChIKeyBFZIFOJIVCGAJO-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.31
Rot. Bonds8

About 3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid

3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 102748749) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
PubChem CID102748749
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
SMILESCOCCN(CCC#N)S(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C12H16N2O5S2/c1-9-8-20-10(12(15)16)11(9)21(17,18)14(5-3-4-13)6-7-19-2/h8H,3,5-7H2,1-2H3,(H,15,16)
InChIKeyBFZIFOJIVCGAJO-UHFFFAOYSA-N
XLogP1.31
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63285895
methyl 3-[ethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748537
4-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63618347
3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide
CID 63287518
3-[ethyl(3,3,3-trifluoropropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 154744674
3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102749121
5-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
CID 103099958
2-[5-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]thiophen-2-yl]acetic acid
CID 63285665
methyl 3-[2-methoxyethyl(propan-2-yl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102749163
5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide
CID 63287106
3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748996
3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748387

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid (CID 102748749) is 3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid is COCCN(CCC#N)S(=O)(=O)c1c(C)csc1C(=O)O.
What is the InChIKey of 3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is BFZIFOJIVCGAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-9-8-20-10(12(15)16)11(9)21(17,18)14(5-3-4-13)6-7-19-2/h8H,3,5-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102748749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).