methyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate

C26H18Br2N4O6S2 — CID 159502371

IUPACmethyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(Br)ccc32)cc1O.COC(=O)c1sc(-n2cnc3ccc(Br)cc32)cc1O
InChIInChI=1S/2C13H9BrN2O3S/c1-19-13(18)12-10(17)5-11(20-12)16-6-15-8-4-7(14)2-3-9(8)16;1-19-13(18)12-10(17)5-11(20-12)16-6-15-8-3-2-7(14)4-9(8)16/h2*2-6,17H,1H3
InChIKeyLZNYVJKPBLBQGB-UHFFFAOYSA-N
MW706.39 g/mol
LogP6.68
Rot. Bonds4

About methyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate

methyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate (PubChem CID 159502371) has the molecular formula C26H18Br2N4O6S2 and a molecular weight of 706.39 g/mol. Its IUPAC name is methyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate
PubChem CID159502371
Molecular FormulaC26H18Br2N4O6S2
Molecular Weight706.39 g/mol
Exact Mass703.90
IUPAC Namemethyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(Br)ccc32)cc1O.COC(=O)c1sc(-n2cnc3ccc(Br)cc32)cc1O
InChIInChI=1S/2C13H9BrN2O3S/c1-19-13(18)12-10(17)5-11(20-12)16-6-15-8-4-7(14)2-3-9(8)16;1-19-13(18)12-10(17)5-11(20-12)16-6-15-8-3-2-7(14)4-9(8)16/h2*2-6,17H,1H3
InChIKeyLZNYVJKPBLBQGB-UHFFFAOYSA-N
XLogP6.68
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.39
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate?
The IUPAC name of methyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate (CID 159502371) is methyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate?
The canonical SMILES for methyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(Br)ccc32)cc1O.COC(=O)c1sc(-n2cnc3ccc(Br)cc32)cc1O.
What is the InChIKey of methyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate?
The InChIKey is LZNYVJKPBLBQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9BrN2O3S/c1-19-13(18)12-10(17)5-11(20-12)16-6-15-8-4-7(14)2-3-9(8)16;1-19-13(18)12-10(17)5-11(20-12)16-6-15-8-3-2-7(14)4-9(8)16/h2*2-6,17H,1H3.
What are the key properties of methyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate?
methyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate has a molecular weight of 706.39 g/mol, XLogP of 6.68, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate;methyl 5-(6-bromobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate is sourced from PubChem (CID 159502371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).