methyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate

C13H9ClN2O3S — CID 59855197

IUPACmethyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(Cl)ccc32)cc1O
InChIInChI=1S/C13H9ClN2O3S/c1-19-13(18)12-10(17)5-11(20-12)16-6-15-8-4-7(14)2-3-9(8)16/h2-6,17H,1H3
InChIKeyCWRQJBXUQVBLDL-UHFFFAOYSA-N
MW308.75 g/mol
LogP3.23
Rot. Bonds2

About methyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate

methyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate (PubChem CID 59855197) has the molecular formula C13H9ClN2O3S and a molecular weight of 308.75 g/mol. Its IUPAC name is methyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate
PubChem CID59855197
Molecular FormulaC13H9ClN2O3S
Molecular Weight308.75 g/mol
Exact Mass308.00
IUPAC Namemethyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(Cl)ccc32)cc1O
InChIInChI=1S/C13H9ClN2O3S/c1-19-13(18)12-10(17)5-11(20-12)16-6-15-8-4-7(14)2-3-9(8)16/h2-6,17H,1H3
InChIKeyCWRQJBXUQVBLDL-UHFFFAOYSA-N
XLogP3.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate?
The IUPAC name of methyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate (CID 59855197) is methyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate?
The canonical SMILES for methyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(Cl)ccc32)cc1O.
What is the InChIKey of methyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate?
The InChIKey is CWRQJBXUQVBLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S/c1-19-13(18)12-10(17)5-11(20-12)16-6-15-8-4-7(14)2-3-9(8)16/h2-6,17H,1H3.
What are the key properties of methyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate?
methyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate has a molecular weight of 308.75 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate is sourced from PubChem (CID 59855197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).