methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate

C20H23N3O7S — CID 138710455

IUPACmethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(C(=O)OC)cnc32)ccc1OC
InChIInChI=1S/C20H23N3O7S/c1-5-30-17-9-12(6-7-16(17)28-2)15(11-31(4,26)27)23-18-14(22-20(23)25)8-13(10-21-18)19(24)29-3/h6-10,15H,5,11H2,1-4H3,(H,22,25)/t15-/m1/s1
InChIKeyDLKMTTQDUZFEPQ-OAHLLOKOSA-N
MW449.49 g/mol
LogP1.55
Rot. Bonds8

About methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate

methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 138710455) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate
PubChem CID138710455
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Namemethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(C(=O)OC)cnc32)ccc1OC
InChIInChI=1S/C20H23N3O7S/c1-5-30-17-9-12(6-7-16(17)28-2)15(11-31(4,26)27)23-18-14(22-20(23)25)8-13(10-21-18)19(24)29-3/h6-10,15H,5,11H2,1-4H3,(H,22,25)/t15-/m1/s1
InChIKeyDLKMTTQDUZFEPQ-OAHLLOKOSA-N
XLogP1.55
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-phenyl-1H-imidazo[4,5-b]pyridin-2-one
CID 138710038
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138710644
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-one
CID 138710242
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138710064
6-(2,3-difluorophenyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 138710382
6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one
CID 138733638
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluorophenyl)-1H-benzimidazol-2-one
CID 138735583
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one
CID 139306714
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one
CID 138733283
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-hydroxyphenyl)-1H-benzimidazol-2-one
CID 142292004
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one
CID 139306067
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one
CID 138734032

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate (CID 138710455) is methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(C(=O)OC)cnc32)ccc1OC.
What is the InChIKey of methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate?
The InChIKey is DLKMTTQDUZFEPQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-5-30-17-9-12(6-7-16(17)28-2)15(11-31(4,26)27)23-18-14(22-20(23)25)8-13(10-21-18)19(24)29-3/h6-10,15H,5,11H2,1-4H3,(H,22,25)/t15-/m1/s1.
What are the key properties of methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate?
methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 449.49 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 138710455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).