methyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate

C11H8BrClN2O4S2 — CID 60779698

IUPACmethyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NS(=O)(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C11H8BrClN2O4S2/c1-19-11(16)9-7(2-3-20-9)15-21(17,18)8-4-6(12)5-14-10(8)13/h2-5,15H,1H3
InChIKeyXTHAKBFEGXLFBP-UHFFFAOYSA-N
MW411.69 g/mol
LogP3.15
Rot. Bonds4

About methyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate

methyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate (PubChem CID 60779698) has the molecular formula C11H8BrClN2O4S2 and a molecular weight of 411.69 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate
PubChem CID60779698
Molecular FormulaC11H8BrClN2O4S2
Molecular Weight411.69 g/mol
Exact Mass409.88
IUPAC Namemethyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NS(=O)(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C11H8BrClN2O4S2/c1-19-11(16)9-7(2-3-20-9)15-21(17,18)8-4-6(12)5-14-10(8)13/h2-5,15H,1H3
InChIKeyXTHAKBFEGXLFBP-UHFFFAOYSA-N
XLogP3.15
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.69
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate (CID 60779698) is methyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NS(=O)(=O)c1cc(Br)cnc1Cl.
What is the InChIKey of methyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate?
The InChIKey is XTHAKBFEGXLFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O4S2/c1-19-11(16)9-7(2-3-20-9)15-21(17,18)8-4-6(12)5-14-10(8)13/h2-5,15H,1H3.
What are the key properties of methyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate?
methyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate has a molecular weight of 411.69 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate is sourced from PubChem (CID 60779698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).