2-methoxyethyl 2-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H28N4O6S — CID 4263821

About 2-methoxyethyl 2-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 2-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4263821) has the molecular formula C29H28N4O6S and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4263821
• Molecular Formula: C29H28N4O6S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.17
• IUPAC Name: 2-methoxyethyl 2-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3cn(CC(N)=O)c4ccccc34)c(=O)n2C1c1ccccc1OC
• InChI: InChI=1S/C29H28N4O6S/c1-17-25(28(36)39-13-12-37-2)26(20-9-5-7-11-22(20)38-3)33-27(35)23(40-29(33)31-17)14-18-15-32(16-24(30)34)21-10-6-4-8-19(18)21/h4-11,14-15,26H,12-13,16H2,1-3H3,(H2,30,34)
• InChIKey: KGAURQALSNBMCE-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 127.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 2-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4263821) is 2-methoxyethyl 2-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 2-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 2-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3cn(CC(N)=O)c4ccccc34)c(=O)n2C1c1ccccc1OC.

What is the InChIKey of 2-methoxyethyl 2-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KGAURQALSNBMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6S/c1-17-25(28(36)39-13-12-37-2)26(20-9-5-7-11-22(20)38-3)33-27(35)23(40-29(33)31-17)14-18-15-32(16-24(30)34)21-10-6-4-8-19(18)21/h4-11,14-15,26H,12-13,16H2,1-3H3,(H2,30,34).

What are the key properties of 2-methoxyethyl 2-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 2-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4263821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).