methyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate

C21H17FN2O3S — CID 59855187

IUPACmethyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(F)ccc32)cc1OCc1ccccc1C
InChIInChI=1S/C21H17FN2O3S/c1-13-5-3-4-6-14(13)11-27-18-10-19(28-20(18)21(25)26-2)24-12-23-16-9-15(22)7-8-17(16)24/h3-10,12H,11H2,1-2H3
InChIKeyNKUUFMDEUFSTFQ-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.90
Rot. Bonds5

About methyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate

methyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate (PubChem CID 59855187) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate
PubChem CID59855187
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Namemethyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(F)ccc32)cc1OCc1ccccc1C
InChIInChI=1S/C21H17FN2O3S/c1-13-5-3-4-6-14(13)11-27-18-10-19(28-20(18)21(25)26-2)24-12-23-16-9-15(22)7-8-17(16)24/h3-10,12H,11H2,1-2H3
InChIKeyNKUUFMDEUFSTFQ-UHFFFAOYSA-N
XLogP4.90
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate (CID 59855187) is methyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(F)ccc32)cc1OCc1ccccc1C.
What is the InChIKey of methyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate?
The InChIKey is NKUUFMDEUFSTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-13-5-3-4-6-14(13)11-27-18-10-19(28-20(18)21(25)26-2)24-12-23-16-9-15(22)7-8-17(16)24/h3-10,12H,11H2,1-2H3.
What are the key properties of methyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate?
methyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-fluorobenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate is sourced from PubChem (CID 59855187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).