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

C28H30N2O4S — CID 10300081

IUPACmethyl 6-[2-benzylsulfinyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(S(=O)Cc3ccccc3)n(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C28H30N2O4S/c1-21-12-14-23(15-13-21)30-26-19-24(34-18-8-4-7-11-27(31)33-2)16-17-25(26)29-28(30)35(32)20-22-9-5-3-6-10-22/h3,5-6,9-10,12-17,19H,4,7-8,11,18,20H2,1-2H3
InChIKeyVPGGTFNBKMPQRB-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.75
Rot. Bonds11

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

methyl 6-[2-benzylsulfinyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoate (PubChem CID 10300081) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is methyl 6-[2-benzylsulfinyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[2-benzylsulfinyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoate
PubChem CID10300081
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Namemethyl 6-[2-benzylsulfinyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(S(=O)Cc3ccccc3)n(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C28H30N2O4S/c1-21-12-14-23(15-13-21)30-26-19-24(34-18-8-4-7-11-27(31)33-2)16-17-25(26)29-28(30)35(32)20-22-9-5-3-6-10-22/h3,5-6,9-10,12-17,19H,4,7-8,11,18,20H2,1-2H3
InChIKeyVPGGTFNBKMPQRB-UHFFFAOYSA-N
XLogP5.75
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.75
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-[2-benzylsulfinyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[2-benzylsulfinyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoate (CID 10300081) is methyl 6-[2-benzylsulfinyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[2-benzylsulfinyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[2-benzylsulfinyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoate is COC(=O)CCCCCOc1ccc2nc(S(=O)Cc3ccccc3)n(-c3ccc(C)cc3)c2c1.
What is the InChIKey of methyl 6-[2-benzylsulfinyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoate?
The InChIKey is VPGGTFNBKMPQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-21-12-14-23(15-13-21)30-26-19-24(34-18-8-4-7-11-27(31)33-2)16-17-25(26)29-28(30)35(32)20-22-9-5-3-6-10-22/h3,5-6,9-10,12-17,19H,4,7-8,11,18,20H2,1-2H3.
What are the key properties of methyl 6-[2-benzylsulfinyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoate?
methyl 6-[2-benzylsulfinyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoate has a molecular weight of 490.63 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-benzylsulfinyl-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10300081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).