[7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate

C17H12BrClF2N2O4S — CID 66789596

IUPAC[7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1=C(c2c(F)ccc(Br)c2Cl)S(=O)(=O)C(F)c2nccnc21
InChIInChI=1S/C17H12BrClF2N2O4S/c1-7(2)17(24)27-14-12-13(23-6-5-22-12)16(21)28(25,26)15(14)10-9(20)4-3-8(18)11(10)19/h3-7,16H,1-2H3
InChIKeySDBIQQFPEJLOQJ-UHFFFAOYSA-N
MW493.71 g/mol
LogP4.45
Rot. Bonds3

About [7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate

[7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate (PubChem CID 66789596) has the molecular formula C17H12BrClF2N2O4S and a molecular weight of 493.71 g/mol. Its IUPAC name is [7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate
PubChem CID66789596
Molecular FormulaC17H12BrClF2N2O4S
Molecular Weight493.71 g/mol
Exact Mass491.94
IUPAC Name[7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1=C(c2c(F)ccc(Br)c2Cl)S(=O)(=O)C(F)c2nccnc21
InChIInChI=1S/C17H12BrClF2N2O4S/c1-7(2)17(24)27-14-12-13(23-6-5-22-12)16(21)28(25,26)15(14)10-9(20)4-3-8(18)11(10)19/h3-7,16H,1-2H3
InChIKeySDBIQQFPEJLOQJ-UHFFFAOYSA-N
XLogP4.45
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.71
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate?
The IUPAC name of [7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate (CID 66789596) is [7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate.
What is the SMILES notation for [7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate?
The canonical SMILES for [7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate is CC(C)C(=O)OC1=C(c2c(F)ccc(Br)c2Cl)S(=O)(=O)C(F)c2nccnc21.
What is the InChIKey of [7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate?
The InChIKey is SDBIQQFPEJLOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClF2N2O4S/c1-7(2)17(24)27-14-12-13(23-6-5-22-12)16(21)28(25,26)15(14)10-9(20)4-3-8(18)11(10)19/h3-7,16H,1-2H3.
What are the key properties of [7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate?
[7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate has a molecular weight of 493.71 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate is sourced from PubChem (CID 66789596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).