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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Related Compounds

ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
CID 46101819
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate
CID 46101776
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101587
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101585
ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101480
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 75145110
methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate
CID 30215783
ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101737
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101871
ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101684

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).