9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate

C22H21N3O7S — CID 2722085

IUPAC9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate
SMILESCCOC(=O)C1=C2SC(C(=O)OC)=CC(=O)N2C(N)=C(C#N)[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C22H21N3O7S/c1-5-32-22(28)18-17(12-7-6-11(29-2)8-14(12)30-3)13(10-23)19(24)25-16(26)9-15(21(27)31-4)33-20(18)25/h6-9,17H,5,24H2,1-4H3/t17-/m0/s1
InChIKeyOUKGKVUHNXCODF-KRWDZBQOSA-N
MW471.49 g/mol
LogP1.90
Rot. Bonds6

About 9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate

9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate (PubChem CID 2722085) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is 9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate.

Molecular Properties

Compound Name9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate
PubChem CID2722085
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate
SMILESCCOC(=O)C1=C2SC(C(=O)OC)=CC(=O)N2C(N)=C(C#N)[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C22H21N3O7S/c1-5-32-22(28)18-17(12-7-6-11(29-2)8-14(12)30-3)13(10-23)19(24)25-16(26)9-15(21(27)31-4)33-20(18)25/h6-9,17H,5,24H2,1-4H3/t17-/m0/s1
InChIKeyOUKGKVUHNXCODF-KRWDZBQOSA-N
XLogP1.90
TPSA141.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

9-O-ethyl 2-O-methyl (8S)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate
CID 2722084
methyl 6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-9-(dimethylcarbamoyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate
CID 4563983
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
methyl 6-amino-7-cyano-9-(dimethylcarbamoyl)-4-oxo-8-phenyl-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate
CID 4063488
methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate
CID 4108544
methyl 6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 3773376
ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391456
methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 2720477
ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 2720439
methyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 3264881
ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462
7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate
CID 1301747

Frequently Asked Questions

What is the IUPAC name of 9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate?
The IUPAC name of 9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate (CID 2722085) is 9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate.
What is the SMILES notation for 9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate?
The canonical SMILES for 9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate is CCOC(=O)C1=C2SC(C(=O)OC)=CC(=O)N2C(N)=C(C#N)[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of 9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate?
The InChIKey is OUKGKVUHNXCODF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-5-32-22(28)18-17(12-7-6-11(29-2)8-14(12)30-3)13(10-23)19(24)25-16(26)9-15(21(27)31-4)33-20(18)25/h6-9,17H,5,24H2,1-4H3/t17-/m0/s1.
What are the key properties of 9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate?
9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate has a molecular weight of 471.49 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate is sourced from PubChem (CID 2722085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).