methyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate

C6H4BrN3O4S2 — CID 43286617

IUPACmethyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N=[N+]=[N-])c(Br)s1
InChIInChI=1S/C6H4BrN3O4S2/c1-14-6(11)3-2-4(5(7)15-3)16(12,13)10-9-8/h2H,1H3
InChIKeyAUXCMNMVTYBUOP-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.30
Rot. Bonds3

About methyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate

methyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate (PubChem CID 43286617) has the molecular formula C6H4BrN3O4S2 and a molecular weight of 326.15 g/mol. Its IUPAC name is methyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate
PubChem CID43286617
Molecular FormulaC6H4BrN3O4S2
Molecular Weight326.15 g/mol
Exact Mass324.88
IUPAC Namemethyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N=[N+]=[N-])c(Br)s1
InChIInChI=1S/C6H4BrN3O4S2/c1-14-6(11)3-2-4(5(7)15-3)16(12,13)10-9-8/h2H,1H3
InChIKeyAUXCMNMVTYBUOP-UHFFFAOYSA-N
XLogP2.30
TPSA109.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-bromo-4-(pentylsulfamoyl)thiophene-2-carboxylate
CID 37476569
methyl 4-[(2-amino-2-oxoethyl)sulfamoyl]-5-bromothiophene-2-carboxylate
CID 64591938
methyl 5-bromo-4-[[(2R)-2-hydroxypropyl]sulfamoyl]thiophene-2-carboxylate
CID 83030015
methyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate
CID 43597381
methyl 2-azidosulfonylbenzoate
CID 25128429
methyl 5-bromo-4-[(4-hydroxycyclohexyl)sulfamoyl]thiophene-2-carboxylate
CID 43428154
methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate
CID 65113005
(2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61142027
methyl 5-bromo-4-[(3-hydroxy-2-methylpropyl)sulfamoyl]thiophene-2-carboxylate
CID 65034395
methyl 5-bromo-4-[(4-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
CID 114696826
methyl 5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]sulfamoyl]thiophene-2-carboxylate
CID 104600258
methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate
CID 61247521

Frequently Asked Questions

What is the IUPAC name of methyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate?
The IUPAC name of methyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate (CID 43286617) is methyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate?
The canonical SMILES for methyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N=[N+]=[N-])c(Br)s1.
What is the InChIKey of methyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate?
The InChIKey is AUXCMNMVTYBUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN3O4S2/c1-14-6(11)3-2-4(5(7)15-3)16(12,13)10-9-8/h2H,1H3.
What are the key properties of methyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate?
methyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate has a molecular weight of 326.15 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azidosulfonyl-5-bromothiophene-2-carboxylate is sourced from PubChem (CID 43286617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).