methyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate

C23H19F3N2O5S — CID 25263110

IUPACmethyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(OC)c(OC)cc32)cc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C23H19F3N2O5S/c1-30-17-8-15-16(9-18(17)31-2)28(12-27-15)20-10-19(21(34-20)22(29)32-3)33-11-13-6-4-5-7-14(13)23(24,25)26/h4-10,12H,11H2,1-3H3
InChIKeyQRODFHXJGMZHTM-UHFFFAOYSA-N
MW492.48 g/mol
LogP5.49
Rot. Bonds7

About methyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate

methyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate (PubChem CID 25263110) has the molecular formula C23H19F3N2O5S and a molecular weight of 492.48 g/mol. Its IUPAC name is methyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate
PubChem CID25263110
Molecular FormulaC23H19F3N2O5S
Molecular Weight492.48 g/mol
Exact Mass492.10
IUPAC Namemethyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(OC)c(OC)cc32)cc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C23H19F3N2O5S/c1-30-17-8-15-16(9-18(17)31-2)28(12-27-15)20-10-19(21(34-20)22(29)32-3)33-11-13-6-4-5-7-14(13)23(24,25)26/h4-10,12H,11H2,1-3H3
InChIKeyQRODFHXJGMZHTM-UHFFFAOYSA-N
XLogP5.49
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate (CID 25263110) is methyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(OC)c(OC)cc32)cc1OCc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate?
The InChIKey is QRODFHXJGMZHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O5S/c1-30-17-8-15-16(9-18(17)31-2)28(12-27-15)20-10-19(21(34-20)22(29)32-3)33-11-13-6-4-5-7-14(13)23(24,25)26/h4-10,12H,11H2,1-3H3.
What are the key properties of methyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate?
methyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate has a molecular weight of 492.48 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate is sourced from PubChem (CID 25263110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).