methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate

C22H18Cl2N2O3S — CID 76582596

IUPACmethyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(CCl)cc32)cc1OC(C)c1ccccc1Cl
InChIInChI=1S/C22H18Cl2N2O3S/c1-13(15-5-3-4-6-16(15)24)29-19-10-20(30-21(19)22(27)28-2)26-12-25-17-8-7-14(11-23)9-18(17)26/h3-10,12-13H,11H2,1-2H3
InChIKeyINDXAMQHQKWMLL-UHFFFAOYSA-N
MW461.37 g/mol
LogP6.41
Rot. Bonds6

About methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate

methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate (PubChem CID 76582596) has the molecular formula C22H18Cl2N2O3S and a molecular weight of 461.37 g/mol. Its IUPAC name is methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
PubChem CID76582596
Molecular FormulaC22H18Cl2N2O3S
Molecular Weight461.37 g/mol
Exact Mass460.04
IUPAC Namemethyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(CCl)cc32)cc1OC(C)c1ccccc1Cl
InChIInChI=1S/C22H18Cl2N2O3S/c1-13(15-5-3-4-6-16(15)24)29-19-10-20(30-21(19)22(27)28-2)26-12-25-17-8-7-14(11-23)9-18(17)26/h3-10,12-13H,11H2,1-2H3
InChIKeyINDXAMQHQKWMLL-UHFFFAOYSA-N
XLogP6.41
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
CID 76582610
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate
CID 89371821
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 59821045
methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate
CID 69094517
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821102
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(2,3-dihydroxypropyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821120
methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
CID 68766276
methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate
CID 68569985
methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate
CID 143424705
3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 143424811
[1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid
CID 69135581
tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate
CID 59821152

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate (CID 76582596) is methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3ccc(CCl)cc32)cc1OC(C)c1ccccc1Cl.
What is the InChIKey of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate?
The InChIKey is INDXAMQHQKWMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3S/c1-13(15-5-3-4-6-16(15)24)29-19-10-20(30-21(19)22(27)28-2)26-12-25-17-8-7-14(11-23)9-18(17)26/h3-10,12-13H,11H2,1-2H3.
What are the key properties of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate?
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate has a molecular weight of 461.37 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 76582596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).