ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C22H26N2O5S — CID 123514612

IUPACethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1CC(C)N(C(C)=O)c2ccc(-c3cccc(S(=O)(=O)CC)c3)cc21
InChIInChI=1S/C22H26N2O5S/c1-5-29-22(26)23-14-15(3)24(16(4)25)20-11-10-18(13-21(20)23)17-8-7-9-19(12-17)30(27,28)6-2/h7-13,15H,5-6,14H2,1-4H3
InChIKeyAIPYFMBVYYKFBQ-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.87
Rot. Bonds4

About ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 123514612) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID123514612
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Nameethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1CC(C)N(C(C)=O)c2ccc(-c3cccc(S(=O)(=O)CC)c3)cc21
InChIInChI=1S/C22H26N2O5S/c1-5-29-22(26)23-14-15(3)24(16(4)25)20-11-10-18(13-21(20)23)17-8-7-9-19(12-17)30(27,28)6-2/h7-13,15H,5-6,14H2,1-4H3
InChIKeyAIPYFMBVYYKFBQ-UHFFFAOYSA-N
XLogP3.87
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 123514612) is ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1CC(C)N(C(C)=O)c2ccc(-c3cccc(S(=O)(=O)CC)c3)cc21.
What is the InChIKey of ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is AIPYFMBVYYKFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-5-29-22(26)23-14-15(3)24(16(4)25)20-11-10-18(13-21(20)23)17-8-7-9-19(12-17)30(27,28)6-2/h7-13,15H,5-6,14H2,1-4H3.
What are the key properties of ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 123514612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).