ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate

C21H21F2N5O5S — CID 155003854

IUPACethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate
SMILESCCOC(=O)COc1cnc(/C(F)=C/c2cc(F)c3c(c2)[C@]2(C3)CS(=O)(=O)N(C)C(N)=N2)cn1
InChIInChI=1S/C21H21F2N5O5S/c1-3-32-19(29)10-33-18-9-25-17(8-26-18)16(23)6-12-4-14-13(15(22)5-12)7-21(14)11-34(30,31)28(2)20(24)27-21/h4-6,8-9H,3,7,10-11H2,1-2H3,(H2,24,27)/b16-6-/t21-/m0/s1
InChIKeyAUHNBXYTHHYKRX-OYDLYCEASA-N
MW493.49 g/mol
LogP1.37
Rot. Bonds6

About ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate

ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate (PubChem CID 155003854) has the molecular formula C21H21F2N5O5S and a molecular weight of 493.49 g/mol. Its IUPAC name is ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate
PubChem CID155003854
Molecular FormulaC21H21F2N5O5S
Molecular Weight493.49 g/mol
Exact Mass493.12
IUPAC Nameethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate
SMILESCCOC(=O)COc1cnc(/C(F)=C/c2cc(F)c3c(c2)[C@]2(C3)CS(=O)(=O)N(C)C(N)=N2)cn1
InChIInChI=1S/C21H21F2N5O5S/c1-3-32-19(29)10-33-18-9-25-17(8-26-18)16(23)6-12-4-14-13(15(22)5-12)7-21(14)11-34(30,31)28(2)20(24)27-21/h4-6,8-9H,3,7,10-11H2,1-2H3,(H2,24,27)/b16-6-/t21-/m0/s1
InChIKeyAUHNBXYTHHYKRX-OYDLYCEASA-N
XLogP1.37
TPSA137.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate?
The IUPAC name of ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate (CID 155003854) is ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate?
The canonical SMILES for ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate is CCOC(=O)COc1cnc(/C(F)=C/c2cc(F)c3c(c2)[C@]2(C3)CS(=O)(=O)N(C)C(N)=N2)cn1.
What is the InChIKey of ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate?
The InChIKey is AUHNBXYTHHYKRX-OYDLYCEASA-N. The full InChI is InChI=1S/C21H21F2N5O5S/c1-3-32-19(29)10-33-18-9-25-17(8-26-18)16(23)6-12-4-14-13(15(22)5-12)7-21(14)11-34(30,31)28(2)20(24)27-21/h4-6,8-9H,3,7,10-11H2,1-2H3,(H2,24,27)/b16-6-/t21-/m0/s1.
What are the key properties of ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate?
ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate has a molecular weight of 493.49 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate is sourced from PubChem (CID 155003854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).