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

C27H28N2O3S — CID 69434718

IUPACmethyl 6-[3-(4-methylphenyl)-2-phenylsulfanylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(Sc3ccccc3)n(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C27H28N2O3S/c1-20-12-14-21(15-13-20)29-25-19-22(32-18-8-4-7-11-26(30)31-2)16-17-24(25)28-27(29)33-23-9-5-3-6-10-23/h3,5-6,9-10,12-17,19H,4,7-8,11,18H2,1-2H3
InChIKeyONLSZUAIAVPFLP-UHFFFAOYSA-N
MW460.60 g/mol
LogP6.60
Rot. Bonds10

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

methyl 6-[3-(4-methylphenyl)-2-phenylsulfanylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 69434718) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is methyl 6-[3-(4-methylphenyl)-2-phenylsulfanylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(4-methylphenyl)-2-phenylsulfanylbenzimidazol-5-yl]oxyhexanoate
PubChem CID69434718
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Namemethyl 6-[3-(4-methylphenyl)-2-phenylsulfanylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(Sc3ccccc3)n(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C27H28N2O3S/c1-20-12-14-21(15-13-20)29-25-19-22(32-18-8-4-7-11-26(30)31-2)16-17-24(25)28-27(29)33-23-9-5-3-6-10-23/h3,5-6,9-10,12-17,19H,4,7-8,11,18H2,1-2H3
InChIKeyONLSZUAIAVPFLP-UHFFFAOYSA-N
XLogP6.60
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.60
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-phenylsulfanylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[3-(4-methylphenyl)-2-phenylsulfanylbenzimidazol-5-yl]oxyhexanoate (CID 69434718) is methyl 6-[3-(4-methylphenyl)-2-phenylsulfanylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[3-(4-methylphenyl)-2-phenylsulfanylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[3-(4-methylphenyl)-2-phenylsulfanylbenzimidazol-5-yl]oxyhexanoate is COC(=O)CCCCCOc1ccc2nc(Sc3ccccc3)n(-c3ccc(C)cc3)c2c1.
What is the InChIKey of methyl 6-[3-(4-methylphenyl)-2-phenylsulfanylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is ONLSZUAIAVPFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-20-12-14-21(15-13-20)29-25-19-22(32-18-8-4-7-11-26(30)31-2)16-17-24(25)28-27(29)33-23-9-5-3-6-10-23/h3,5-6,9-10,12-17,19H,4,7-8,11,18H2,1-2H3.
What are the key properties of methyl 6-[3-(4-methylphenyl)-2-phenylsulfanylbenzimidazol-5-yl]oxyhexanoate?
methyl 6-[3-(4-methylphenyl)-2-phenylsulfanylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 460.60 g/mol, XLogP of 6.60, 10 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-phenylsulfanylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 69434718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).