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

C20H22N2O6S — CID 17272840

IUPAC8-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
SMILESCCOC(=O)C1=C2SC(C)C(=O)N2C(N)=C(C(=O)OC)C1c1cccc(OC)c1
InChIInChI=1S/C20H22N2O6S/c1-5-28-20(25)15-13(11-7-6-8-12(9-11)26-3)14(19(24)27-4)16(21)22-17(23)10(2)29-18(15)22/h6-10,13H,5,21H2,1-4H3
InChIKeyHQDSDUIRJXCBNB-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.87
Rot. Bonds5

About 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

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 (PubChem CID 17272840) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID17272840
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name8-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
SMILESCCOC(=O)C1=C2SC(C)C(=O)N2C(N)=C(C(=O)OC)C1c1cccc(OC)c1
InChIInChI=1S/C20H22N2O6S/c1-5-28-20(25)15-13(11-7-6-8-12(9-11)26-3)14(19(24)27-4)16(21)22-17(23)10(2)29-18(15)22/h6-10,13H,5,21H2,1-4H3
InChIKeyHQDSDUIRJXCBNB-UHFFFAOYSA-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 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 with MolForge

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Related Compounds

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
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
diethyl 5-amino-2-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 2968682
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
dimethyl (2R,7R)-5-amino-2-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 7266627
diethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 2224098
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
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-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 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 4714330
dimethyl 5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 3481369

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C2SC(C)C(=O)N2C(N)=C(C(=O)OC)C1c1cccc(OC)c1.
What is the InChIKey of 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?
The InChIKey is HQDSDUIRJXCBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-5-28-20(25)15-13(11-7-6-8-12(9-11)26-3)14(19(24)27-4)16(21)22-17(23)10(2)29-18(15)22/h6-10,13H,5,21H2,1-4H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 17272840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).