2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate

C13H17N5O8S2 — CID 143175592

IUPAC2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate
SMILES[H]/N=C(\OCCO)c1csc(C)c1S(=O)(=O)NC(=O)n1nc(OC)n(OC)c1=O
InChIInChI=1S/C13H17N5O8S2/c1-7-9(8(6-27-7)10(14)26-5-4-19)28(22,23)16-11(20)17-13(21)18(25-3)12(15-17)24-2/h6,14,19H,4-5H2,1-3H3,(H,16,20)/b14-10-
InChIKeyQGQDWHULJAEDBX-UVTDQMKNSA-N
MW435.44 g/mol
LogP-1.24
Rot. Bonds7

About 2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate

2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate (PubChem CID 143175592) has the molecular formula C13H17N5O8S2 and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate.

Molecular Properties

Compound Name2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate
PubChem CID143175592
Molecular FormulaC13H17N5O8S2
Molecular Weight435.44 g/mol
Exact Mass435.05
IUPAC Name2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate
SMILES[H]/N=C(\OCCO)c1csc(C)c1S(=O)(=O)NC(=O)n1nc(OC)n(OC)c1=O
InChIInChI=1S/C13H17N5O8S2/c1-7-9(8(6-27-7)10(14)26-5-4-19)28(22,23)16-11(20)17-13(21)18(25-3)12(15-17)24-2/h6,14,19H,4-5H2,1-3H3,(H,16,20)/b14-10-
InChIKeyQGQDWHULJAEDBX-UVTDQMKNSA-N
XLogP-1.24
TPSA174.83 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate
CID 69047410
methyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate
CID 89112008
methyl 3-[(3-ethoxy-4-methoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]thiophene-2-carboxylate
CID 18991253
methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CID 141457472
CID 70172870
CID 70172870
4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-methylphenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide
CID 130411955
5-methyl-4-sulfamoylthiophene-3-carboxylic acid
CID 139597506
methyl 3-(carbamoylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 140994408
4-cyclopropyl-3-ethoxy-N-(2-ethoxy-6-iodophenyl)sulfonyl-5-oxo-1,2,4-triazole-1-carboxamide
CID 118066297
3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102747994
3-ethoxy-4-ethyl-5-oxo-N-[(E)-(3-propyl-1,3-thiazol-2-ylidene)amino]sulfonyl-1,2,4-triazole-1-carboxamide
CID 21344853
methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 43624281

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate?
The IUPAC name of 2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate (CID 143175592) is 2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate.
What is the SMILES notation for 2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate?
The canonical SMILES for 2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate is [H]/N=C(\OCCO)c1csc(C)c1S(=O)(=O)NC(=O)n1nc(OC)n(OC)c1=O.
What is the InChIKey of 2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate?
The InChIKey is QGQDWHULJAEDBX-UVTDQMKNSA-N. The full InChI is InChI=1S/C13H17N5O8S2/c1-7-9(8(6-27-7)10(14)26-5-4-19)28(22,23)16-11(20)17-13(21)18(25-3)12(15-17)24-2/h6,14,19H,4-5H2,1-3H3,(H,16,20)/b14-10-.
What are the key properties of 2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate?
2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate has a molecular weight of 435.44 g/mol, XLogP of -1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-[(3,4-dimethoxy-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboximidate is sourced from PubChem (CID 143175592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).