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

C24H30N2O4S — CID 10203780

IUPACmethyl 6-[3-(4-methylphenyl)-2-propylsulfinylbenzimidazol-5-yl]oxyhexanoate
SMILESCCCS(=O)c1nc2ccc(OCCCCCC(=O)OC)cc2n1-c1ccc(C)cc1
InChIInChI=1S/C24H30N2O4S/c1-4-16-31(28)24-25-21-14-13-20(30-15-7-5-6-8-23(27)29-3)17-22(21)26(24)19-11-9-18(2)10-12-19/h9-14,17H,4-8,15-16H2,1-3H3
InChIKeyJADYJBXRLJTMSF-UHFFFAOYSA-N
MW442.58 g/mol
LogP4.96
Rot. Bonds11

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

methyl 6-[3-(4-methylphenyl)-2-propylsulfinylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 10203780) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is methyl 6-[3-(4-methylphenyl)-2-propylsulfinylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(4-methylphenyl)-2-propylsulfinylbenzimidazol-5-yl]oxyhexanoate
PubChem CID10203780
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Namemethyl 6-[3-(4-methylphenyl)-2-propylsulfinylbenzimidazol-5-yl]oxyhexanoate
SMILESCCCS(=O)c1nc2ccc(OCCCCCC(=O)OC)cc2n1-c1ccc(C)cc1
InChIInChI=1S/C24H30N2O4S/c1-4-16-31(28)24-25-21-14-13-20(30-15-7-5-6-8-23(27)29-3)17-22(21)26(24)19-11-9-18(2)10-12-19/h9-14,17H,4-8,15-16H2,1-3H3
InChIKeyJADYJBXRLJTMSF-UHFFFAOYSA-N
XLogP4.96
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.96
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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Related Compounds

3-[1-[2-(4-Methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid
CID 2772641
3-[2-(2-o-Tolyloxy-ethylsulfanyl)-benzoimidazol-1-yl]-propionic acid
CID 2772724
3-[2-(2-p-Tolyloxy-ethylsulfanyl)-benzoimidazol-1-yl]-propionic acid
CID 2857621
methyl 2-({[(5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1289833
methyl 4-({[(5-methoxy-1H-benzimidazol-2-yl)thio]acetyl}amino)benzoate
CID 1319573
methyl 2-[[2-[(6-propoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 137654101
3-[2-(2-m-Tolyloxy-ethylsulfanyl)-benzoimidazol-1-yl]-propionic acid
CID 2772726
5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1-methyl-1H-benzimidazole
CID 5324591
4-((6-Methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy)-alpha-(methylthio)benzenepropanamide
CID 21137742
3-[4-[(6-Methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanoic acid
CID 21137743
4-((6-Methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy)-alpha-(methylsulfinyl)benzenepropanamide
CID 21137744
4-((6-Methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy)-alpha-(methylsulfonyl)benzenepropanamide
CID 21137746

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(4-methylphenyl)-2-propylsulfinylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[3-(4-methylphenyl)-2-propylsulfinylbenzimidazol-5-yl]oxyhexanoate (CID 10203780) is methyl 6-[3-(4-methylphenyl)-2-propylsulfinylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[3-(4-methylphenyl)-2-propylsulfinylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[3-(4-methylphenyl)-2-propylsulfinylbenzimidazol-5-yl]oxyhexanoate is CCCS(=O)c1nc2ccc(OCCCCCC(=O)OC)cc2n1-c1ccc(C)cc1.
What is the InChIKey of methyl 6-[3-(4-methylphenyl)-2-propylsulfinylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is JADYJBXRLJTMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-4-16-31(28)24-25-21-14-13-20(30-15-7-5-6-8-23(27)29-3)17-22(21)26(24)19-11-9-18(2)10-12-19/h9-14,17H,4-8,15-16H2,1-3H3.
What are the key properties of methyl 6-[3-(4-methylphenyl)-2-propylsulfinylbenzimidazol-5-yl]oxyhexanoate?
methyl 6-[3-(4-methylphenyl)-2-propylsulfinylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 442.58 g/mol, XLogP of 4.96, 11 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-propylsulfinylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10203780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).