1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxyphenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C27H38N4O5SSi — CID 59541013

About 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxyphenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxyphenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59541013) has the molecular formula C27H38N4O5SSi and a molecular weight of 558.78 g/mol. Its IUPAC name is 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxyphenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxyphenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 59541013
• Molecular Formula: C27H38N4O5SSi
• Molecular Weight: 558.78 g/mol
• Exact Mass: 558.23
• IUPAC Name: 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxyphenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
• SMILES: CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3cc(O)cc(N4CCS(=O)(=O)CC4)c3)nc12
• InChI: InChI=1S/C27H38N4O5SSi/c1-27(2,3)25(33)22-17-31(18-36-9-12-38(4,5)6)26-24(22)29-23(16-28-26)19-13-20(15-21(32)14-19)30-7-10-37(34,35)11-8-30/h13-17,32H,7-12,18H2,1-6H3
• InChIKey: KLGVWHFHRNCMHZ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.78
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxyphenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxyphenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59541013) is 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxyphenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxyphenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxyphenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3cc(O)cc(N4CCS(=O)(=O)CC4)c3)nc12.

What is the InChIKey of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxyphenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?

The InChIKey is KLGVWHFHRNCMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5SSi/c1-27(2,3)25(33)22-17-31(18-36-9-12-38(4,5)6)26-24(22)29-23(16-28-26)19-13-20(15-21(32)14-19)30-7-10-37(34,35)11-8-30/h13-17,32H,7-12,18H2,1-6H3.

What are the key properties of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxyphenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?

1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxyphenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 558.78 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxyphenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59541013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).