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

C22H24N2O5S — CID 46101542

IUPACethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cccc(C(=O)OC)c1)n2CCOC
InChIInChI=1S/C22H24N2O5S/c1-4-29-21(26)17-8-9-19-18(13-17)23-22(24(19)10-11-27-2)30-14-15-6-5-7-16(12-15)20(25)28-3/h5-9,12-13H,4,10-11,14H2,1-3H3
InChIKeyDWOHPNREPCLVLW-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.94
Rot. Bonds9

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

ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 46101542) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID46101542
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Nameethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cccc(C(=O)OC)c1)n2CCOC
InChIInChI=1S/C22H24N2O5S/c1-4-29-21(26)17-8-9-19-18(13-17)23-22(24(19)10-11-27-2)30-14-15-6-5-7-16(12-15)20(25)28-3/h5-9,12-13H,4,10-11,14H2,1-3H3
InChIKeyDWOHPNREPCLVLW-UHFFFAOYSA-N
XLogP3.94
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate
CID 46101776
ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101871
ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
CID 46101819
ethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101707
methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115154
ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101684
ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101797
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-[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-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 46101542) is ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1cccc(C(=O)OC)c1)n2CCOC.
What is the InChIKey of ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is DWOHPNREPCLVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-4-29-21(26)17-8-9-19-18(13-17)23-22(24(19)10-11-27-2)30-14-15-6-5-7-16(12-15)20(25)28-3/h5-9,12-13H,4,10-11,14H2,1-3H3.
What are the key properties of ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 3.94, 9 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-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 46101542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).