4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one

C14H16N2O4S — CID 60669141

IUPAC4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CC2CCS(=O)(=O)C2)c2ccccc2N1
InChIInChI=1S/C14H16N2O4S/c17-13-8-16(12-4-2-1-3-11(12)15-13)14(18)7-10-5-6-21(19,20)9-10/h1-4,10H,5-9H2,(H,15,17)
InChIKeyBDDCHIVKMYUDME-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.80
Rot. Bonds2

About 4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 60669141) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID60669141
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CC2CCS(=O)(=O)C2)c2ccccc2N1
InChIInChI=1S/C14H16N2O4S/c17-13-8-16(12-4-2-1-3-11(12)15-13)14(18)7-10-5-6-21(19,20)9-10/h1-4,10H,5-9H2,(H,15,17)
InChIKeyBDDCHIVKMYUDME-UHFFFAOYSA-N
XLogP0.80
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 42553533
4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 80708962
4-(2-nitrosoacetyl)-1,3-dihydroquinoxalin-2-one
CID 54465544
4-(3-cyclohexylpropanoyl)-1,3-dihydroquinoxalin-2-one
CID 26860756
4-[2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 136562469
2-[1-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)azetidin-3-yl]acetic acid
CID 64618803
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 95339865
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 95339864
4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 126783324
4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one
CID 55023787
N-cycloheptyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 35806320
ethane;4-[3-(2-hydroxyethylamino)propanoyl]-1,3-dihydroquinoxalin-2-one;propane
CID 163261655

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one (CID 60669141) is 4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CC2CCS(=O)(=O)C2)c2ccccc2N1.
What is the InChIKey of 4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is BDDCHIVKMYUDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-13-8-16(12-4-2-1-3-11(12)15-13)14(18)7-10-5-6-21(19,20)9-10/h1-4,10H,5-9H2,(H,15,17).
What are the key properties of 4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 308.36 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 60669141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).