ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H33N3O5S — CID 3882736

About ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3882736) has the molecular formula C32H33N3O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3882736
• Molecular Formula: C32H33N3O5S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.21
• IUPAC Name: ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3c(C)n(CC(=O)OC)c4ccccc34)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C32H33N3O5S/c1-7-40-31(38)28-19(4)33-32-35(29(28)22-14-12-21(13-15-22)18(2)3)30(37)26(41-32)16-24-20(5)34(17-27(36)39-6)25-11-9-8-10-23(24)25/h8-16,18,29H,7,17H2,1-6H3
• InChIKey: YAXURVWCWIAIEK-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 91.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3882736) is ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3c(C)n(CC(=O)OC)c4ccccc34)c(=O)n2C1c1ccc(C(C)C)cc1.

What is the InChIKey of ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YAXURVWCWIAIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O5S/c1-7-40-31(38)28-19(4)33-32-35(29(28)22-14-12-21(13-15-22)18(2)3)30(37)26(41-32)16-24-20(5)34(17-27(36)39-6)25-11-9-8-10-23(24)25/h8-16,18,29H,7,17H2,1-6H3.

What are the key properties of ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 571.70 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3882736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).