6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

C20H22N2O6S — CID 7266631

IUPAC6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OC)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H22N2O6S/c1-5-28-20(25)14-13(11-6-8-12(26-3)9-7-11)15(19(24)27-4)18-22(16(14)21)17(23)10(2)29-18/h6-10,13H,5,21H2,1-4H3/t10-,13+/m0/s1
InChIKeyHUAKFMURMCCBOO-GXFFZTMASA-N
MW418.47 g/mol
LogP1.87
Rot. Bonds5

About 6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 7266631) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
PubChem CID7266631
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OC)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H22N2O6S/c1-5-28-20(25)14-13(11-6-8-12(26-3)9-7-11)15(19(24)27-4)18-22(16(14)21)17(23)10(2)29-18/h6-10,13H,5,21H2,1-4H3/t10-,13+/m0/s1
InChIKeyHUAKFMURMCCBOO-GXFFZTMASA-N
XLogP1.87
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate with MolForge

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Related Compounds

diethyl (2R,7S)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 41177720
6-O-butyl 8-O-ethyl 5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 5169230
6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 1264098
8-O-ethyl 6-O-methyl (2S,7R)-5-amino-7-(4-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 40624125
8-O-ethyl 6-O-methyl 5-amino-7-(3-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 17272840
diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 7266623
dimethyl 5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 3481369
diethyl 5-amino-2-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 2968682
dimethyl (2R,7R)-5-amino-2-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 7266627
6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 4714330
8-O-ethyl 6-O-methyl (2R,7R)-5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 41177752
6-O-ethyl 8-O-methyl 5-amino-7-(2-hydroxy-5-nitrophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 17272839

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The IUPAC name of 6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 7266631) is 6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The canonical SMILES for 6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OC)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of 6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The InChIKey is HUAKFMURMCCBOO-GXFFZTMASA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-5-28-20(25)14-13(11-6-8-12(26-3)9-7-11)15(19(24)27-4)18-22(16(14)21)17(23)10(2)29-18/h6-10,13H,5,21H2,1-4H3/t10-,13+/m0/s1.
What are the key properties of 6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 418.47 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 8-O-methyl (2S,7R)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 7266631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).