3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid

C12H14N4O4S2 — CID 146093274

IUPAC3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCn1nnc2c1CCC(NS(=O)(=O)c1ccsc1C(=O)O)C2
InChIInChI=1S/C12H14N4O4S2/c1-16-9-3-2-7(6-8(9)13-15-16)14-22(19,20)10-4-5-21-11(10)12(17)18/h4-5,7,14H,2-3,6H2,1H3,(H,17,18)
InChIKeyKLTNVAAYQSDMQF-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.41
Rot. Bonds4

About 3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid

3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 146093274) has the molecular formula C12H14N4O4S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID146093274
Molecular FormulaC12H14N4O4S2
Molecular Weight342.40 g/mol
Exact Mass342.05
IUPAC Name3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCn1nnc2c1CCC(NS(=O)(=O)c1ccsc1C(=O)O)C2
InChIInChI=1S/C12H14N4O4S2/c1-16-9-3-2-7(6-8(9)13-15-16)14-22(19,20)10-4-5-21-11(10)12(17)18/h4-5,7,14H,2-3,6H2,1H3,(H,17,18)
InChIKeyKLTNVAAYQSDMQF-UHFFFAOYSA-N
XLogP0.41
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1-propylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 60709073
3-(oxan-4-ylsulfamoyl)thiophene-2-carboxylic acid
CID 43609997
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylsulfamoyl)thiophene-2-carboxylic acid
CID 112732174
3-(dimethylaminosulfamoyl)thiophene-2-carboxylic acid
CID 83004979
3-(hydroxysulfamoyl)thiophene-2-carboxylic acid
CID 115279685
methyl 3-[(1-cyclopropylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
CID 18148661
3-(2,2-dimethylpropylsulfamoyl)thiophene-2-carboxylic acid
CID 61167041
3-(1-cyclohexylpropylsulfamoyl)thiophene-2-carboxylic acid
CID 62406837
3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 131943415
3-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid
CID 23312626
3-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 17221108
3-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106032772

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid (CID 146093274) is 3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid is Cn1nnc2c1CCC(NS(=O)(=O)c1ccsc1C(=O)O)C2.
What is the InChIKey of 3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is KLTNVAAYQSDMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S2/c1-16-9-3-2-7(6-8(9)13-15-16)14-22(19,20)10-4-5-21-11(10)12(17)18/h4-5,7,14H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid?
3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 146093274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).