ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate

C25H30N2O5S — CID 46101776

IUPACethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cccc(C(=O)OC)c1)n2CCCOC(C)C
InChIInChI=1S/C25H30N2O5S/c1-5-31-24(29)20-10-11-22-21(15-20)26-25(27(22)12-7-13-32-17(2)3)33-16-18-8-6-9-19(14-18)23(28)30-4/h6,8-11,14-15,17H,5,7,12-13,16H2,1-4H3
InChIKeyWOBWPWVDJCBCSH-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.11
Rot. Bonds11

About ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate

ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate (PubChem CID 46101776) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate
PubChem CID46101776
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Nameethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cccc(C(=O)OC)c1)n2CCCOC(C)C
InChIInChI=1S/C25H30N2O5S/c1-5-31-24(29)20-10-11-22-21(15-20)26-25(27(22)12-7-13-32-17(2)3)33-16-18-8-6-9-19(14-18)23(28)30-4/h6,8-11,14-15,17H,5,7,12-13,16H2,1-4H3
InChIKeyWOBWPWVDJCBCSH-UHFFFAOYSA-N
XLogP5.11
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
CID 46101819
ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101797
methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98182564
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
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101587
ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101637
ethyl 2-[(3-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 46101416
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate (CID 46101776) is ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1cccc(C(=O)OC)c1)n2CCCOC(C)C.
What is the InChIKey of ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate?
The InChIKey is WOBWPWVDJCBCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-5-31-24(29)20-10-11-22-21(15-20)26-25(27(22)12-7-13-32-17(2)3)33-16-18-8-6-9-19(14-18)23(28)30-4/h6,8-11,14-15,17H,5,7,12-13,16H2,1-4H3.
What are the key properties of ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate?
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate has a molecular weight of 470.59 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 46101776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).