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

C31H33N3O5S — CID 4661973

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

ethyl 2-[(1-ethylindol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4661973) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is ethyl 2-[(1-ethylindol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1-ethylindol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4661973
• Molecular Formula: C31H33N3O5S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.21
• IUPAC Name: ethyl 2-[(1-ethylindol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(CC)c4ccccc34)c(=O)n2C1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C31H33N3O5S/c1-7-33-17-21(22-11-9-10-12-23(22)33)16-26-29(35)34-28(20-13-14-24(39-18(3)4)25(15-20)37-6)27(30(36)38-8-2)19(5)32-31(34)40-26/h9-18,28H,7-8H2,1-6H3
• InChIKey: NEFMOTJFAMTNSD-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(1-ethylindol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4661973) is ethyl 2-[(1-ethylindol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(1-ethylindol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(CC)c4ccccc34)c(=O)n2C1c1ccc(OC(C)C)c(OC)c1.

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

The InChIKey is NEFMOTJFAMTNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-7-33-17-21(22-11-9-10-12-23(22)33)16-26-29(35)34-28(20-13-14-24(39-18(3)4)25(15-20)37-6)27(30(36)38-8-2)19(5)32-31(34)40-26/h9-18,28H,7-8H2,1-6H3.

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

ethyl 2-[(1-ethylindol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 559.69 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1-ethylindol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4661973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).