3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one

C15H19N3O3S — CID 138022724

IUPAC3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one
SMILESCCn1c(=O)c(NC2CCS(=O)(=O)CC2)nc2ccccc21
InChIInChI=1S/C15H19N3O3S/c1-2-18-13-6-4-3-5-12(13)17-14(15(18)19)16-11-7-9-22(20,21)10-8-11/h3-6,11H,2,7-10H2,1H3,(H,16,17)
InChIKeyKBJBDYDRTPIQND-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.41
Rot. Bonds3

About 3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one

3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one (PubChem CID 138022724) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one
PubChem CID138022724
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one
SMILESCCn1c(=O)c(NC2CCS(=O)(=O)CC2)nc2ccccc21
InChIInChI=1S/C15H19N3O3S/c1-2-18-13-6-4-3-5-12(13)17-14(15(18)19)16-11-7-9-22(20,21)10-8-11/h3-6,11H,2,7-10H2,1H3,(H,16,17)
InChIKeyKBJBDYDRTPIQND-UHFFFAOYSA-N
XLogP1.41
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one with MolForge

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Related Compounds

1-ethyl-3-methylquinoxalin-2-one
CID 139075519
N-cyclopropyl-2-(4-ethyl-3-oxoquinoxalin-2-yl)sulfanylacetamide
CID 50781324
1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine
CID 81043351
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine
CID 43614991
N-cycloheptyl-2-(4-ethyl-3-oxoquinoxalin-2-yl)sulfanylacetamide
CID 50781489
1-ethyl-3-[(1-phenylimidazol-2-yl)methylamino]quinoxalin-2-one
CID 146143567
1-ethyl-3-[(4-methyl-1,2-oxazol-3-yl)methylamino]quinoxalin-2-one
CID 138008430
(3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 97117812
N-benzyl-4-(4-ethyl-3-oxoquinoxalin-2-yl)piperazine-1-carboxamide
CID 53070083
(2R)-1-(4-ethyl-3-oxoquinoxalin-2-yl)pyrrolidine-2-carboxylic acid
CID 92735175
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 40797681
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide
CID 99961864

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one (CID 138022724) is 3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one is CCn1c(=O)c(NC2CCS(=O)(=O)CC2)nc2ccccc21.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one?
The InChIKey is KBJBDYDRTPIQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-2-18-13-6-4-3-5-12(13)17-14(15(18)19)16-11-7-9-22(20,21)10-8-11/h3-6,11H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one?
3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one has a molecular weight of 321.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)amino]-1-ethylquinoxalin-2-one is sourced from PubChem (CID 138022724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).