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

C22H28N2O4S — CID 10202025

IUPACmethyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate
SMILESCOCCCn1c(-c2cccs2)nc2ccc(OCCCCCC(=O)OC)cc21
InChIInChI=1S/C22H28N2O4S/c1-26-13-7-12-24-19-16-17(28-14-5-3-4-9-21(25)27-2)10-11-18(19)23-22(24)20-8-6-15-29-20/h6,8,10-11,15-16H,3-5,7,9,12-14H2,1-2H3
InChIKeyKWNGXBFAEJFQKK-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.91
Rot. Bonds12

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

methyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 10202025) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is methyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate
PubChem CID10202025
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Namemethyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate
SMILESCOCCCn1c(-c2cccs2)nc2ccc(OCCCCCC(=O)OC)cc21
InChIInChI=1S/C22H28N2O4S/c1-26-13-7-12-24-19-16-17(28-14-5-3-4-9-21(25)27-2)10-11-18(19)23-22(24)20-8-6-15-29-20/h6,8,10-11,15-16H,3-5,7,9,12-14H2,1-2H3
InChIKeyKWNGXBFAEJFQKK-UHFFFAOYSA-N
XLogP4.91
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[2-(furan-2-yl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate
CID 10179109
methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate
CID 11510345
methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate
CID 10115169
methyl 6-[3-(3-methoxypropyl)-2-pyridin-3-ylbenzimidazol-5-yl]oxyhexanoate;methyl 6-[3-(3-methoxypropyl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]oxyhexanoate
CID 158655362
methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate
CID 158789257
methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate
CID 10142330
methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate
CID 10202839
methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate
CID 67366010
methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10296194
1-[4-(2-methylphenoxy)butyl]-2-thiophen-2-ylbenzimidazole
CID 4230135
1-[2-(3-methylphenoxy)ethyl]-2-thiophen-2-ylbenzimidazole
CID 17000282
methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 67365288

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate (CID 10202025) is methyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate is COCCCn1c(-c2cccs2)nc2ccc(OCCCCCC(=O)OC)cc21.
What is the InChIKey of methyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is KWNGXBFAEJFQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-26-13-7-12-24-19-16-17(28-14-5-3-4-9-21(25)27-2)10-11-18(19)23-22(24)20-8-6-15-29-20/h6,8,10-11,15-16H,3-5,7,9,12-14H2,1-2H3.
What are the key properties of methyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate?
methyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 416.54 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10202025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).