methyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate

C13H13N3O8S4 — CID 54552349

IUPACmethyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N=C(N)NS(=O)(=O)c2ccc(C(=O)OC)s2)s1
InChIInChI=1S/C13H13N3O8S4/c1-23-11(17)7-3-5-9(25-7)27(19,20)15-13(14)16-28(21,22)10-6-4-8(26-10)12(18)24-2/h3-6H,1-2H3,(H3,14,15,16)
InChIKeyZKTWPARWUWRORV-UHFFFAOYSA-N
MW467.53 g/mol
LogP0.36
Rot. Bonds6

About methyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate

methyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 54552349) has the molecular formula C13H13N3O8S4 and a molecular weight of 467.53 g/mol. Its IUPAC name is methyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID54552349
Molecular FormulaC13H13N3O8S4
Molecular Weight467.53 g/mol
Exact Mass466.96
IUPAC Namemethyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N=C(N)NS(=O)(=O)c2ccc(C(=O)OC)s2)s1
InChIInChI=1S/C13H13N3O8S4/c1-23-11(17)7-3-5-9(25-7)27(19,20)15-13(14)16-28(21,22)10-6-4-8(26-10)12(18)24-2/h3-6H,1-2H3,(H3,14,15,16)
InChIKeyZKTWPARWUWRORV-UHFFFAOYSA-N
XLogP0.36
TPSA171.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

methyl 5-[[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]sulfamoyl]thiophene-2-carboxylate
CID 100645289
methyl 5-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]thiophene-2-carboxylate
CID 154752638
methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate
CID 168792444
hydrazine;5-methoxycarbonylthiophene-2-carboxylic acid
CID 159424463
methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 167188486
5-aminothiophene-2-carboxamide;methyl 5-aminothiophene-2-carboxylate
CID 158503805
methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
CID 114166602
methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
CID 120779175
methyl 5-(dimethylamino)thiophene-2-carboxylate
CID 10773874
5-(4-methoxybutan-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 64604413
methyl 5-[(1-cyanocyclobutyl)-cyclopropylsulfamoyl]thiophene-2-carboxylate
CID 99793687

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate (CID 54552349) is methyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N=C(N)NS(=O)(=O)c2ccc(C(=O)OC)s2)s1.
What is the InChIKey of methyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is ZKTWPARWUWRORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O8S4/c1-23-11(17)7-3-5-9(25-7)27(19,20)15-13(14)16-28(21,22)10-6-4-8(26-10)12(18)24-2/h3-6H,1-2H3,(H3,14,15,16).
What are the key properties of methyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate?
methyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N'-(5-methoxycarbonylthiophen-2-yl)sulfonylcarbamimidoyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 54552349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).