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

C14H16N2O4S2 — CID 42553533

IUPAC4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CS[C@H]2CCS(=O)(=O)C2)c2ccccc2N1
InChIInChI=1S/C14H16N2O4S2/c17-13-7-16(12-4-2-1-3-11(12)15-13)14(18)8-21-10-5-6-22(19,20)9-10/h1-4,10H,5-9H2,(H,15,17)/t10-/m0/s1
InChIKeyKYQVMSNOTFIDJH-JTQLQIEISA-N
MW340.43 g/mol
LogP0.89
Rot. Bonds3

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

4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 42553533) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID42553533
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CS[C@H]2CCS(=O)(=O)C2)c2ccccc2N1
InChIInChI=1S/C14H16N2O4S2/c17-13-7-16(12-4-2-1-3-11(12)15-13)14(18)8-21-10-5-6-22(19,20)9-10/h1-4,10H,5-9H2,(H,15,17)/t10-/m0/s1
InChIKeyKYQVMSNOTFIDJH-JTQLQIEISA-N
XLogP0.89
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 60669141
4-(2-nitrosoacetyl)-1,3-dihydroquinoxalin-2-one
CID 54465544
4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 80708962
4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 27087539
4-[2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 136562469
4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 126783324
4-(3-cyclohexylpropanoyl)-1,3-dihydroquinoxalin-2-one
CID 26860756
cyclooctyl-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]azanium
CID 9265031
4-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9390348
2-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]sulfanylacetamide
CID 60734018
4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8722591
4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8898891

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (CID 42553533) is 4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CS[C@H]2CCS(=O)(=O)C2)c2ccccc2N1.
What is the InChIKey of 4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is KYQVMSNOTFIDJH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O4S2/c17-13-7-16(12-4-2-1-3-11(12)15-13)14(18)8-21-10-5-6-22(19,20)9-10/h1-4,10H,5-9H2,(H,15,17)/t10-/m0/s1.
What are the key properties of 4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 340.43 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 42553533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).