methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate

C25H26N2O3S — CID 11510345

IUPACmethyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3cccs3)n(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C25H26N2O3S/c1-18-9-11-19(12-10-18)27-22-17-20(30-15-5-3-4-8-24(28)29-2)13-14-21(22)26-25(27)23-7-6-16-31-23/h6-7,9-14,16-17H,3-5,8,15H2,1-2H3
InChIKeyQYPDKOGDQRNAOI-UHFFFAOYSA-N
MW434.56 g/mol
LogP6.17
Rot. Bonds9

About methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate

methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 11510345) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate
PubChem CID11510345
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Namemethyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3cccs3)n(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C25H26N2O3S/c1-18-9-11-19(12-10-18)27-22-17-20(30-15-5-3-4-8-24(28)29-2)13-14-21(22)26-25(27)23-7-6-16-31-23/h6-7,9-14,16-17H,3-5,8,15H2,1-2H3
InChIKeyQYPDKOGDQRNAOI-UHFFFAOYSA-N
XLogP6.17
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate (CID 11510345) is methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate is COC(=O)CCCCCOc1ccc2nc(-c3cccs3)n(-c3ccc(C)cc3)c2c1.
What is the InChIKey of methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is QYPDKOGDQRNAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-18-9-11-19(12-10-18)27-22-17-20(30-15-5-3-4-8-24(28)29-2)13-14-21(22)26-25(27)23-7-6-16-31-23/h6-7,9-14,16-17H,3-5,8,15H2,1-2H3.
What are the key properties of methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate?
methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 434.56 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 11510345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).