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

C24H30N4O6S — CID 59540660

IUPAC1-[2-[3-(2,3-dihydroxypropoxy)-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(OCC(O)CO)cc(N4CCS(=O)(=O)CC4)c3)nc12
InChIInChI=1S/C24H30N4O6S/c1-24(2,3)22(31)19-11-25-23-21(19)27-20(12-26-23)15-8-16(28-4-6-35(32,33)7-5-28)10-18(9-15)34-14-17(30)13-29/h8-12,17,29-30H,4-7,13-14H2,1-3H3,(H,25,26)
InChIKeyMTFWJDKDTVVUNW-UHFFFAOYSA-N
MW502.59 g/mol
LogP1.82
Rot. Bonds7

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

1-[2-[3-(2,3-dihydroxypropoxy)-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59540660) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is 1-[2-[3-(2,3-dihydroxypropoxy)-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-(2,3-dihydroxypropoxy)-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID59540660
Molecular FormulaC24H30N4O6S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name1-[2-[3-(2,3-dihydroxypropoxy)-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(OCC(O)CO)cc(N4CCS(=O)(=O)CC4)c3)nc12
InChIInChI=1S/C24H30N4O6S/c1-24(2,3)22(31)19-11-25-23-21(19)27-20(12-26-23)15-8-16(28-4-6-35(32,33)7-5-28)10-18(9-15)34-14-17(30)13-29/h8-12,17,29-30H,4-7,13-14H2,1-3H3,(H,25,26)
InChIKeyMTFWJDKDTVVUNW-UHFFFAOYSA-N
XLogP1.82
TPSA145.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2,3-dihydroxypropoxy)-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[3-(2,3-dihydroxypropoxy)-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59540660) is 1-[2-[3-(2,3-dihydroxypropoxy)-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[3-(2,3-dihydroxypropoxy)-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[3-(2,3-dihydroxypropoxy)-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(OCC(O)CO)cc(N4CCS(=O)(=O)CC4)c3)nc12.
What is the InChIKey of 1-[2-[3-(2,3-dihydroxypropoxy)-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is MTFWJDKDTVVUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-24(2,3)22(31)19-11-25-23-21(19)27-20(12-26-23)15-8-16(28-4-6-35(32,33)7-5-28)10-18(9-15)34-14-17(30)13-29/h8-12,17,29-30H,4-7,13-14H2,1-3H3,(H,25,26).
What are the key properties of 1-[2-[3-(2,3-dihydroxypropoxy)-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[3-(2,3-dihydroxypropoxy)-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 502.59 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2,3-dihydroxypropoxy)-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59540660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).