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

C17H13BrClFN2O4S — CID 66789287

IUPAC[7-(3-bromo-2-chloro-6-fluorophenyl)-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)Cc2nccnc21
InChIInChI=1S/C17H13BrClFN2O4S/c1-8(2)17(23)26-15-14-11(21-5-6-22-14)7-27(24,25)16(15)12-10(20)4-3-9(18)13(12)19/h3-6,8H,7H2,1-2H3
InChIKeyKBLAQADBDWTGAX-UHFFFAOYSA-N
MW475.72 g/mol
LogP3.98
Rot. Bonds3

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

[7-(3-bromo-2-chloro-6-fluorophenyl)-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate (PubChem CID 66789287) has the molecular formula C17H13BrClFN2O4S and a molecular weight of 475.72 g/mol. Its IUPAC name is [7-(3-bromo-2-chloro-6-fluorophenyl)-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[7-(3-bromo-2-chloro-6-fluorophenyl)-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate
PubChem CID66789287
Molecular FormulaC17H13BrClFN2O4S
Molecular Weight475.72 g/mol
Exact Mass473.95
IUPAC Name[7-(3-bromo-2-chloro-6-fluorophenyl)-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)Cc2nccnc21
InChIInChI=1S/C17H13BrClFN2O4S/c1-8(2)17(23)26-15-14-11(21-5-6-22-14)7-27(24,25)16(15)12-10(20)4-3-9(18)13(12)19/h3-6,8H,7H2,1-2H3
InChIKeyKBLAQADBDWTGAX-UHFFFAOYSA-N
XLogP3.98
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.72
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [7-(3-bromo-2-chloro-6-fluorophenyl)-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate 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 [7-(3-bromo-2-chloro-6-fluorophenyl)-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate?
The IUPAC name of [7-(3-bromo-2-chloro-6-fluorophenyl)-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate (CID 66789287) is [7-(3-bromo-2-chloro-6-fluorophenyl)-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)-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate?
The canonical SMILES for [7-(3-bromo-2-chloro-6-fluorophenyl)-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)Cc2nccnc21.
What is the InChIKey of [7-(3-bromo-2-chloro-6-fluorophenyl)-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate?
The InChIKey is KBLAQADBDWTGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClFN2O4S/c1-8(2)17(23)26-15-14-11(21-5-6-22-14)7-27(24,25)16(15)12-10(20)4-3-9(18)13(12)19/h3-6,8H,7H2,1-2H3.
What are the key properties of [7-(3-bromo-2-chloro-6-fluorophenyl)-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate?
[7-(3-bromo-2-chloro-6-fluorophenyl)-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate has a molecular weight of 475.72 g/mol, XLogP of 3.98, 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)-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate is sourced from PubChem (CID 66789287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).