ethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate

C17H18N4O2S — CID 91557512

IUPACethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)C=C(SC)c1ccc2c(c1)Nc1nccnc1N2C
InChIInChI=1S/C17H18N4O2S/c1-4-23-15(22)10-14(24-3)11-5-6-13-12(9-11)20-16-17(21(13)2)19-8-7-18-16/h5-10H,4H2,1-3H3,(H,18,20)
InChIKeyOUBVTDULTVVMGU-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.57
Rot. Bonds4

About ethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate

ethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate (PubChem CID 91557512) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate
PubChem CID91557512
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Nameethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)C=C(SC)c1ccc2c(c1)Nc1nccnc1N2C
InChIInChI=1S/C17H18N4O2S/c1-4-23-15(22)10-14(24-3)11-5-6-13-12(9-11)20-16-17(21(13)2)19-8-7-18-16/h5-10H,4H2,1-3H3,(H,18,20)
InChIKeyOUBVTDULTVVMGU-UHFFFAOYSA-N
XLogP3.57
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate?
The IUPAC name of ethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate (CID 91557512) is ethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate?
The canonical SMILES for ethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate is CCOC(=O)C=C(SC)c1ccc2c(c1)Nc1nccnc1N2C.
What is the InChIKey of ethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate?
The InChIKey is OUBVTDULTVVMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-4-23-15(22)10-14(24-3)11-5-6-13-12(9-11)20-16-17(21(13)2)19-8-7-18-16/h5-10H,4H2,1-3H3,(H,18,20).
What are the key properties of ethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate?
ethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate has a molecular weight of 342.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(10-methyl-5H-pyrazino[2,3-b]quinoxalin-7-yl)-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 91557512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).