methyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate

C12H12BrN3O5S2 — CID 35938631

IUPACmethyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NNC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H12BrN3O5S2/c1-16-6-7(13)5-8(16)11(17)14-15-23(19,20)9-3-4-22-10(9)12(18)21-2/h3-6,15H,1-2H3,(H,14,17)
InChIKeyTVWZLSUGDCKGHN-UHFFFAOYSA-N
MW422.28 g/mol
LogP1.26
Rot. Bonds5

About methyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate

methyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate (PubChem CID 35938631) has the molecular formula C12H12BrN3O5S2 and a molecular weight of 422.28 g/mol. Its IUPAC name is methyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate
PubChem CID35938631
Molecular FormulaC12H12BrN3O5S2
Molecular Weight422.28 g/mol
Exact Mass420.94
IUPAC Namemethyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NNC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H12BrN3O5S2/c1-16-6-7(13)5-8(16)11(17)14-15-23(19,20)9-3-4-22-10(9)12(18)21-2/h3-6,15H,1-2H3,(H,14,17)
InChIKeyTVWZLSUGDCKGHN-UHFFFAOYSA-N
XLogP1.26
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate (CID 35938631) is methyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NNC(=O)c1cc(Br)cn1C.
What is the InChIKey of methyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is TVWZLSUGDCKGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O5S2/c1-16-6-7(13)5-8(16)11(17)14-15-23(19,20)9-3-4-22-10(9)12(18)21-2/h3-6,15H,1-2H3,(H,14,17).
What are the key properties of methyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate?
methyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 422.28 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 35938631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).