methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

C20H21N3O6S — CID 2033604

IUPACmethyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
SMILESCOC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C#N)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H21N3O6S/c1-9-18(24)23-17(22)11(8-21)14(15(19(23)30-9)20(25)29-5)10-6-12(26-2)16(28-4)13(7-10)27-3/h6-7,9,14H,22H2,1-5H3/t9-,14+/m0/s1
InChIKeyNDULPHWPXLMVSJ-LKFCYVNXSA-N
MW431.47 g/mol
LogP1.85
Rot. Bonds5

About methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 2033604) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
PubChem CID2033604
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Namemethyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
SMILESCOC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C#N)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H21N3O6S/c1-9-18(24)23-17(22)11(8-21)14(15(19(23)30-9)20(25)29-5)10-6-12(26-2)16(28-4)13(7-10)27-3/h6-7,9,14H,22H2,1-5H3/t9-,14+/m0/s1
InChIKeyNDULPHWPXLMVSJ-LKFCYVNXSA-N
XLogP1.85
TPSA124.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate with MolForge

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Related Compounds

dimethyl (2R,7R)-5-amino-2-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 7266627
dimethyl 5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 3481369
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
(7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
CID 41177768
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
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
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
dimethyl 6-amino-5-cyano-1-(2,4-difluoro-5-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643444
dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
(4S)-2-amino-5-oxo-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1250867
3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
CID 168644058

Frequently Asked Questions

What is the IUPAC name of methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The IUPAC name of methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 2033604) is methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The canonical SMILES for methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is COC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C#N)[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The InChIKey is NDULPHWPXLMVSJ-LKFCYVNXSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-9-18(24)23-17(22)11(8-21)14(15(19(23)30-9)20(25)29-5)10-6-12(26-2)16(28-4)13(7-10)27-3/h6-7,9,14H,22H2,1-5H3/t9-,14+/m0/s1.
What are the key properties of methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 2033604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).