ethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate

C23H28N2O7S — CID 139305720

IUPACethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n([C@@H](CS(C)(=O)=O)c1ccc(OC)c(OCC)c1)c(=O)n2C
InChIInChI=1S/C23H28N2O7S/c1-6-31-21-13-15(9-11-20(21)30-4)19(14-33(5,28)29)25-18-12-16(22(26)32-7-2)8-10-17(18)24(3)23(25)27/h8-13,19H,6-7,14H2,1-5H3/t19-/m0/s1
InChIKeyWTAVQDQNZMDLFX-IBGZPJMESA-N
MW476.55 g/mol
LogP2.56
Rot. Bonds9

About ethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate

ethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate (PubChem CID 139305720) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is ethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate
PubChem CID139305720
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Nameethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n([C@@H](CS(C)(=O)=O)c1ccc(OC)c(OCC)c1)c(=O)n2C
InChIInChI=1S/C23H28N2O7S/c1-6-31-21-13-15(9-11-20(21)30-4)19(14-33(5,28)29)25-18-12-16(22(26)32-7-2)8-10-17(18)24(3)23(25)27/h8-13,19H,6-7,14H2,1-5H3/t19-/m0/s1
InChIKeyWTAVQDQNZMDLFX-IBGZPJMESA-N
XLogP2.56
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate
CID 158608949
propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate
CID 139306152
ethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate
CID 139306576
5-bromo-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(2-methylsulfonylethyl)benzimidazol-2-one
CID 138735189
6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one
CID 138733638
5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one
CID 139306164
propan-2-yl 1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-indole-6-carboxylate
CID 159151651
methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 138710455
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one
CID 138733283
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one
CID 139306160
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one
CID 139306067

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate?
The IUPAC name of ethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate (CID 139305720) is ethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)n([C@@H](CS(C)(=O)=O)c1ccc(OC)c(OCC)c1)c(=O)n2C.
What is the InChIKey of ethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate?
The InChIKey is WTAVQDQNZMDLFX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-6-31-21-13-15(9-11-20(21)30-4)19(14-33(5,28)29)25-18-12-16(22(26)32-7-2)8-10-17(18)24(3)23(25)27/h8-13,19H,6-7,14H2,1-5H3/t19-/m0/s1.
What are the key properties of ethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate?
ethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate is sourced from PubChem (CID 139305720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).