[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C17H19N3O6S — CID 7674972

IUPAC[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)N[C@]2(C)CCS(=O)(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C17H19N3O6S/c1-17(7-8-27(24,25)10-17)18-13(21)9-26-16(23)14-11-5-3-4-6-12(11)15(22)20(2)19-14/h3-6H,7-10H2,1-2H3,(H,18,21)/t17-/m1/s1
InChIKeyZYSWIOSWKKZMRS-QGZVFWFLSA-N
MW393.42 g/mol
LogP-0.22
Rot. Bonds4

About [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 7674972) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID7674972
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)N[C@]2(C)CCS(=O)(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C17H19N3O6S/c1-17(7-8-27(24,25)10-17)18-13(21)9-26-16(23)14-11-5-3-4-6-12(11)15(22)20(2)19-14/h3-6H,7-10H2,1-2H3,(H,18,21)/t17-/m1/s1
InChIKeyZYSWIOSWKKZMRS-QGZVFWFLSA-N
XLogP-0.22
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956385
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 16525518
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817472
[2-(tert-butylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2488776
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7780940
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 6599740
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 16524117
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569481
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2387383
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486593
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675244

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 7674972) is [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)N[C@]2(C)CCS(=O)(=O)C2)c2ccccc2c1=O.
What is the InChIKey of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is ZYSWIOSWKKZMRS-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-17(7-8-27(24,25)10-17)18-13(21)9-26-16(23)14-11-5-3-4-6-12(11)15(22)20(2)19-14/h3-6H,7-10H2,1-2H3,(H,18,21)/t17-/m1/s1.
What are the key properties of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 393.42 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7674972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).