methyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate

C23H22N2O3S — CID 57431293

IUPACmethyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(C)c(C)cc32)cc1OCc1ccccc1C
InChIInChI=1S/C23H22N2O3S/c1-14-7-5-6-8-17(14)12-28-20-11-21(29-22(20)23(26)27-4)25-13-24-18-9-15(2)16(3)10-19(18)25/h5-11,13H,12H2,1-4H3
InChIKeyKSRMQTIAIFWCHS-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.38
Rot. Bonds5

About methyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate

methyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate (PubChem CID 57431293) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is methyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate
PubChem CID57431293
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Namemethyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(C)c(C)cc32)cc1OCc1ccccc1C
InChIInChI=1S/C23H22N2O3S/c1-14-7-5-6-8-17(14)12-28-20-11-21(29-22(20)23(26)27-4)25-13-24-18-9-15(2)16(3)10-19(18)25/h5-11,13H,12H2,1-4H3
InChIKeyKSRMQTIAIFWCHS-UHFFFAOYSA-N
XLogP5.38
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate (CID 57431293) is methyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(C)c(C)cc32)cc1OCc1ccccc1C.
What is the InChIKey of methyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate?
The InChIKey is KSRMQTIAIFWCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-14-7-5-6-8-17(14)12-28-20-11-21(29-22(20)23(26)27-4)25-13-24-18-9-15(2)16(3)10-19(18)25/h5-11,13H,12H2,1-4H3.
What are the key properties of methyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate?
methyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate is sourced from PubChem (CID 57431293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).