[3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate

C19H16Cl2F3N3O4S — CID 59623755

IUPAC[3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=C(c2c(F)ccc(Cl)c2Cl)S(=O)(=O)N(CC(F)F)c2nccnc21
InChIInChI=1S/C19H16Cl2F3N3O4S/c1-19(2,3)18(28)31-15-14-17(26-7-6-25-14)27(8-11(23)24)32(29,30)16(15)12-10(22)5-4-9(20)13(12)21/h4-7,11H,8H2,1-3H3
InChIKeyLNANUSSGSSVZMA-UHFFFAOYSA-N
MW510.32 g/mol
LogP4.75
Rot. Bonds4

About [3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate

[3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate (PubChem CID 59623755) has the molecular formula C19H16Cl2F3N3O4S and a molecular weight of 510.32 g/mol. Its IUPAC name is [3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
PubChem CID59623755
Molecular FormulaC19H16Cl2F3N3O4S
Molecular Weight510.32 g/mol
Exact Mass509.02
IUPAC Name[3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=C(c2c(F)ccc(Cl)c2Cl)S(=O)(=O)N(CC(F)F)c2nccnc21
InChIInChI=1S/C19H16Cl2F3N3O4S/c1-19(2,3)18(28)31-15-14-17(26-7-6-25-14)27(8-11(23)24)32(29,30)16(15)12-10(22)5-4-9(20)13(12)21/h4-7,11H,8H2,1-3H3
InChIKeyLNANUSSGSSVZMA-UHFFFAOYSA-N
XLogP4.75
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.32
LogP ≤ 54.75
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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Related Compounds

Ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 59623723
[3-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
CID 59623725
Isobutyric acid 3-(2,4-dichloro-phenyl)-1-(2-fluoroethyl)-2,2-dioxo-1,2-dihydro-2-lambda-6-thia-1,5,8-triaza-naphthalen-4-yl ester
CID 59623738
3-(2,3-Dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
CID 59623739
[3-(3-Bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
CID 59623742
Methyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate
CID 59623747
[3-(2,4-Dichlorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
CID 59623748
Isobutyric acid 3-(2-chloro-4-methyl-phenyl)-1-(2,2-difluoro-ethyl)-2,2-dioxo-1,2-dihydro-2-lambda-6-thia-1,5,8-triaza-naphthalen-4-yl ester
CID 59623752
2,2-Dimethyl-propionic acid-3-(2-chloro-3,6-difluoro-phenyl)-2,2-dioxo-1,2-dihydro-2-lambda-6-thia-1,5,8-triaza-naphthalen-4-yl ester
CID 59623756
[3-[2-Chloro-3-(3-chlorophenyl)-6-fluorophenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
CID 59623762
3-(2,4-Dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide
CID 59623766
Methyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
CID 87086551

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate (CID 59623755) is [3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1=C(c2c(F)ccc(Cl)c2Cl)S(=O)(=O)N(CC(F)F)c2nccnc21.
What is the InChIKey of [3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?
The InChIKey is LNANUSSGSSVZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3O4S/c1-19(2,3)18(28)31-15-14-17(26-7-6-25-14)27(8-11(23)24)32(29,30)16(15)12-10(22)5-4-9(20)13(12)21/h4-7,11H,8H2,1-3H3.
What are the key properties of [3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?
[3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate has a molecular weight of 510.32 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59623755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).