7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol

C14H8ClF3N2O3S — CID 66789217

IUPAC7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol
SMILESO=S1(=O)Cc2nccnc2C(O)=C1c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C14H8ClF3N2O3S/c15-7-1-2-9(14(16,17)18)8(5-7)13-12(21)11-10(6-24(13,22)23)19-3-4-20-11/h1-5,21H,6H2
InChIKeyCQCMHDLMABISCQ-UHFFFAOYSA-N
MW376.74 g/mol
LogP3.46
Rot. Bonds1

About 7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol

7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol (PubChem CID 66789217) has the molecular formula C14H8ClF3N2O3S and a molecular weight of 376.74 g/mol. Its IUPAC name is 7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol.

Molecular Properties

Compound Name7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol
PubChem CID66789217
Molecular FormulaC14H8ClF3N2O3S
Molecular Weight376.74 g/mol
Exact Mass375.99
IUPAC Name7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol
SMILESO=S1(=O)Cc2nccnc2C(O)=C1c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C14H8ClF3N2O3S/c15-7-1-2-9(14(16,17)18)8(5-7)13-12(21)11-10(6-24(13,22)23)19-3-4-20-11/h1-5,21H,6H2
InChIKeyCQCMHDLMABISCQ-UHFFFAOYSA-N
XLogP3.46
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.74
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol?
The IUPAC name of 7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol (CID 66789217) is 7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol.
What is the SMILES notation for 7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol?
The canonical SMILES for 7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol is O=S1(=O)Cc2nccnc2C(O)=C1c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol?
The InChIKey is CQCMHDLMABISCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O3S/c15-7-1-2-9(14(16,17)18)8(5-7)13-12(21)11-10(6-24(13,22)23)19-3-4-20-11/h1-5,21H,6H2.
What are the key properties of 7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol?
7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol has a molecular weight of 376.74 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-ol is sourced from PubChem (CID 66789217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).