ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate

C22H25ClN2O3S — CID 46101819

IUPACethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
SMILESCCOCCCn1c(SCc2cccc(Cl)c2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C22H25ClN2O3S/c1-3-27-12-6-11-25-20-10-9-17(21(26)28-4-2)14-19(20)24-22(25)29-15-16-7-5-8-18(23)13-16/h5,7-10,13-14H,3-4,6,11-12,15H2,1-2H3
InChIKeyMLOQNOSVLNASCL-UHFFFAOYSA-N
MW432.97 g/mol
LogP5.59
Rot. Bonds10

About ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate

ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate (PubChem CID 46101819) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
PubChem CID46101819
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC Nameethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
SMILESCCOCCCn1c(SCc2cccc(Cl)c2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C22H25ClN2O3S/c1-3-27-12-6-11-25-20-10-9-17(21(26)28-4-2)14-19(20)24-22(25)29-15-16-7-5-8-18(23)13-16/h5,7-10,13-14H,3-4,6,11-12,15H2,1-2H3
InChIKeyMLOQNOSVLNASCL-UHFFFAOYSA-N
XLogP5.59
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.97
LogP ≤ 55.59
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 ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate (CID 46101819) is ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate is CCOCCCn1c(SCc2cccc(Cl)c2)nc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate?
The InChIKey is MLOQNOSVLNASCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-3-27-12-6-11-25-20-10-9-17(21(26)28-4-2)14-19(20)24-22(25)29-15-16-7-5-8-18(23)13-16/h5,7-10,13-14H,3-4,6,11-12,15H2,1-2H3.
What are the key properties of ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate?
ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate has a molecular weight of 432.97 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 46101819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).