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

C22H26N4O4S — CID 59540747

IUPAC1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C22H26N4O4S/c1-22(2,3)20(27)17-12-23-21-19(17)25-18(13-24-21)14-9-15(11-16(10-14)30-4)26-5-7-31(28,29)8-6-26/h9-13H,5-8H2,1-4H3,(H,23,24)
InChIKeyALVVXPAKNPJUML-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.10
Rot. Bonds4

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

1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59540747) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID59540747
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C22H26N4O4S/c1-22(2,3)20(27)17-12-23-21-19(17)25-18(13-24-21)14-9-15(11-16(10-14)30-4)26-5-7-31(28,29)8-6-26/h9-13H,5-8H2,1-4H3,(H,23,24)
InChIKeyALVVXPAKNPJUML-UHFFFAOYSA-N
XLogP3.10
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-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-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59540747) is 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-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-methoxyphenyl]-5H-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-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is COc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc(N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ALVVXPAKNPJUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-22(2,3)20(27)17-12-23-21-19(17)25-18(13-24-21)14-9-15(11-16(10-14)30-4)26-5-7-31(28,29)8-6-26/h9-13H,5-8H2,1-4H3,(H,23,24).
What are the key properties of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 442.54 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59540747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).