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

C22H26N2O5S — CID 118080828

IUPACethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(S(=O)(=O)CC)cc3)cc21
InChIInChI=1S/C22H26N2O5S/c1-5-29-22(26)23-14-15(3)24(16(4)25)20-12-9-18(13-21(20)23)17-7-10-19(11-8-17)30(27,28)6-2/h7-13,15H,5-6,14H2,1-4H3/t15-/m0/s1
InChIKeyCCMBHCQMHPSGMS-HNNXBMFYSA-N
MW430.53 g/mol
LogP3.87
Rot. Bonds4

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

ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118080828) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118080828
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Nameethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(S(=O)(=O)CC)cc3)cc21
InChIInChI=1S/C22H26N2O5S/c1-5-29-22(26)23-14-15(3)24(16(4)25)20-12-9-18(13-21(20)23)17-7-10-19(11-8-17)30(27,28)6-2/h7-13,15H,5-6,14H2,1-4H3/t15-/m0/s1
InChIKeyCCMBHCQMHPSGMS-HNNXBMFYSA-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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Related Compounds

ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123514612
ethyl (3S)-4-acetyl-7-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 158114489
1-[4-(cyclobutanecarbonyl)-6-(4-ethylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123432990
butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123180331
propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317800
ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123219271
ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317956
oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118081007
1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534
ethyl 4-acetyl-7-[3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123310868
1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(2,2-dimethylpropylsulfonyl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 147478718
(4-fluorophenyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123397485

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118080828) is ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(S(=O)(=O)CC)cc3)cc21.
What is the InChIKey of ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is CCMBHCQMHPSGMS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-5-29-22(26)23-14-15(3)24(16(4)25)20-12-9-18(13-21(20)23)17-7-10-19(11-8-17)30(27,28)6-2/h7-13,15H,5-6,14H2,1-4H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
ethyl (3S)-4-acetyl-7-(4-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 (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).