5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione

C13H9ClF2N2O3S — CID 166951911

IUPAC5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(C2(C(F)F)COc3cc(Cl)ccc3S2)[nH]c1=O
InChIInChI=1S/C13H9ClF2N2O3S/c14-6-1-2-8-7(3-6)21-5-13(22-8,12(15)16)9-4-17-10(19)11(20)18-9/h1-4,12H,5H2,(H,17,19)(H,18,20)
InChIKeyQWMJXURGVQQPMJ-UHFFFAOYSA-N
MW346.74 g/mol
LogP2.36
Rot. Bonds2

About 5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione

5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 166951911) has the molecular formula C13H9ClF2N2O3S and a molecular weight of 346.74 g/mol. Its IUPAC name is 5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione
PubChem CID166951911
Molecular FormulaC13H9ClF2N2O3S
Molecular Weight346.74 g/mol
Exact Mass346.00
IUPAC Name5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(C2(C(F)F)COc3cc(Cl)ccc3S2)[nH]c1=O
InChIInChI=1S/C13H9ClF2N2O3S/c14-6-1-2-8-7(3-6)21-5-13(22-8,12(15)16)9-4-17-10(19)11(20)18-9/h1-4,12H,5H2,(H,17,19)(H,18,20)
InChIKeyQWMJXURGVQQPMJ-UHFFFAOYSA-N
XLogP2.36
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione (CID 166951911) is 5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione is O=c1[nH]cc(C2(C(F)F)COc3cc(Cl)ccc3S2)[nH]c1=O.
What is the InChIKey of 5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is QWMJXURGVQQPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O3S/c14-6-1-2-8-7(3-6)21-5-13(22-8,12(15)16)9-4-17-10(19)11(20)18-9/h1-4,12H,5H2,(H,17,19)(H,18,20).
What are the key properties of 5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione?
5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 346.74 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-chloro-3-(difluoromethyl)-2H-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166951911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).