[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate

C18H22N2O4S2 — CID 7963053

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESO=C1CN(C(=O)COC(=O)CCCC[C@H]2CCSS2)c2ccccc2N1
InChIInChI=1S/C18H22N2O4S2/c21-16-11-20(15-7-3-2-6-14(15)19-16)17(22)12-24-18(23)8-4-1-5-13-9-10-25-26-13/h2-3,6-7,13H,1,4-5,8-12H2,(H,19,21)/t13-/m0/s1
InChIKeyDSZOHWISOYSNBQ-ZDUSSCGKSA-N
MW394.52 g/mol
LogP3.23
Rot. Bonds7

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate (PubChem CID 7963053) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
PubChem CID7963053
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESO=C1CN(C(=O)COC(=O)CCCC[C@H]2CCSS2)c2ccccc2N1
InChIInChI=1S/C18H22N2O4S2/c21-16-11-20(15-7-3-2-6-14(15)19-16)17(22)12-24-18(23)8-4-1-5-13-9-10-25-26-13/h2-3,6-7,13H,1,4-5,8-12H2,(H,19,21)/t13-/m0/s1
InChIKeyDSZOHWISOYSNBQ-ZDUSSCGKSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 7758909
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673626
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-butylcyclohexane-1-carboxylate
CID 8009149
trans-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776857
4-(6-aminohexanoyl)-1,3-dihydroquinoxalin-2-one
CID 28822275
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(2-methoxyphenoxy)acetate
CID 7854017
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(4-phenylphenoxy)acetate
CID 9140470
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(4-methoxyphenoxy)acetate
CID 2438205
4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 80708962
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632910
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191513
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(2-nitrophenyl)acetate
CID 7832899

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate (CID 7963053) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate is O=C1CN(C(=O)COC(=O)CCCC[C@H]2CCSS2)c2ccccc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The InChIKey is DSZOHWISOYSNBQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c21-16-11-20(15-7-3-2-6-14(15)19-16)17(22)12-24-18(23)8-4-1-5-13-9-10-25-26-13/h2-3,6-7,13H,1,4-5,8-12H2,(H,19,21)/t13-/m0/s1.
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate has a molecular weight of 394.52 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-[(3S)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 7963053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).