[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate

C18H21N3O5S — CID 8658054

IUPAC[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)OCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)cc2nc1C
InChIInChI=1S/C18H21N3O5S/c1-11-12(2)20-15-8-13(4-5-14(15)19-11)17(23)26-9-16(22)21-18(3)6-7-27(24,25)10-18/h4-5,8H,6-7,9-10H2,1-3H3,(H,21,22)/t18-/m0/s1
InChIKeyHKMAXSXGIXYYDV-SFHVURJKSA-N
MW391.45 g/mol
LogP1.10
Rot. Bonds4

About [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 8658054) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID8658054
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)OCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)cc2nc1C
InChIInChI=1S/C18H21N3O5S/c1-11-12(2)20-15-8-13(4-5-14(15)19-11)17(23)26-9-16(22)21-18(3)6-7-27(24,25)10-18/h4-5,8H,6-7,9-10H2,1-3H3,(H,21,22)/t18-/m0/s1
InChIKeyHKMAXSXGIXYYDV-SFHVURJKSA-N
XLogP1.10
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate with MolForge

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Related Compounds

[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 16527916
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7780940
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708036
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805725
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580606
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569481
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656970
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771100
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 16520996
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503486
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604101

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (CID 8658054) is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is Cc1nc2ccc(C(=O)OCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)cc2nc1C.
What is the InChIKey of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is HKMAXSXGIXYYDV-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-11-12(2)20-15-8-13(4-5-14(15)19-11)17(23)26-9-16(22)21-18(3)6-7-27(24,25)10-18/h4-5,8H,6-7,9-10H2,1-3H3,(H,21,22)/t18-/m0/s1.
What are the key properties of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 8658054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).