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

C15H18N2O2S — CID 80708962

IUPAC4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CC2CCSCC2)c2ccccc2N1
InChIInChI=1S/C15H18N2O2S/c18-14-10-17(13-4-2-1-3-12(13)16-14)15(19)9-11-5-7-20-8-6-11/h1-4,11H,5-10H2,(H,16,18)
InChIKeyTUQPPPSRTWHAJI-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.51
Rot. Bonds2

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

4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 80708962) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID80708962
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CC2CCSCC2)c2ccccc2N1
InChIInChI=1S/C15H18N2O2S/c18-14-10-17(13-4-2-1-3-12(13)16-14)15(19)9-11-5-7-20-8-6-11/h1-4,11H,5-10H2,(H,16,18)
InChIKeyTUQPPPSRTWHAJI-UHFFFAOYSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 60669141
4-(3-cyclohexylpropanoyl)-1,3-dihydroquinoxalin-2-one
CID 26860756
4-(2-nitrosoacetyl)-1,3-dihydroquinoxalin-2-one
CID 54465544
2-[1-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)azetidin-3-yl]acetic acid
CID 64618803
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone
CID 83136373
cyclooctyl-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]azanium
CID 9265031
1-adamantyl-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]azanium
CID 7666372
4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 126783324
4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 42553533
ethane;4-[3-(2-hydroxyethylamino)propanoyl]-1,3-dihydroquinoxalin-2-one;propane
CID 163261655
N-cycloheptyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 35806320
2-cyclopropyl-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]acetic acid
CID 119213630

Frequently Asked Questions

What is the IUPAC name of 4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one (CID 80708962) is 4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CC2CCSCC2)c2ccccc2N1.
What is the InChIKey of 4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is TUQPPPSRTWHAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c18-14-10-17(13-4-2-1-3-12(13)16-14)15(19)9-11-5-7-20-8-6-11/h1-4,11H,5-10H2,(H,16,18).
What are the key properties of 4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 290.39 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 80708962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).