ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate

C23H28N2O3S2 — CID 46101797

IUPACethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOCCCn1c(SCc2ccc(SC)cc2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C23H28N2O3S2/c1-4-27-14-6-13-25-21-12-9-18(22(26)28-5-2)15-20(21)24-23(25)30-16-17-7-10-19(29-3)11-8-17/h7-12,15H,4-6,13-14,16H2,1-3H3
InChIKeyMUVXLOCRVKOSDJ-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.65
Rot. Bonds11

About ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 46101797) has the molecular formula C23H28N2O3S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID46101797
Molecular FormulaC23H28N2O3S2
Molecular Weight444.62 g/mol
Exact Mass444.15
IUPAC Nameethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOCCCn1c(SCc2ccc(SC)cc2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C23H28N2O3S2/c1-4-27-14-6-13-25-21-12-9-18(22(26)28-5-2)15-20(21)24-23(25)30-16-17-7-10-19(29-3)11-8-17/h7-12,15H,4-6,13-14,16H2,1-3H3
InChIKeyMUVXLOCRVKOSDJ-UHFFFAOYSA-N
XLogP5.65
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.65
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate (CID 46101797) is ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate is CCOCCCn1c(SCc2ccc(SC)cc2)nc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is MUVXLOCRVKOSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S2/c1-4-27-14-6-13-25-21-12-9-18(22(26)28-5-2)15-20(21)24-23(25)30-16-17-7-10-19(29-3)11-8-17/h7-12,15H,4-6,13-14,16H2,1-3H3.
What are the key properties of ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 444.62 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).