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

C17H19N3O6S — CID 6599740

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCN(C(=O)COC(=O)c1nn(C)c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H19N3O6S/c1-19(11-7-8-27(24,25)10-11)14(21)9-26-17(23)15-12-5-3-4-6-13(12)16(22)20(2)18-15/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1
InChIKeyATVMNUGDUMRPKW-NSHDSACASA-N
MW393.42 g/mol
LogP-0.26
Rot. Bonds4

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

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 6599740) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID6599740
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCN(C(=O)COC(=O)c1nn(C)c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H19N3O6S/c1-19(11-7-8-27(24,25)10-11)14(21)9-26-17(23)15-12-5-3-4-6-13(12)16(22)20(2)18-15/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1
InChIKeyATVMNUGDUMRPKW-NSHDSACASA-N
XLogP-0.26
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55391956
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786570
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534857
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3668798
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 41144257
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3587605
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 41156062
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
CID 46661367
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7853627
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 5041411

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 6599740) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is CN(C(=O)COC(=O)c1nn(C)c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is ATVMNUGDUMRPKW-NSHDSACASA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-19(11-7-8-27(24,25)10-11)14(21)9-26-17(23)15-12-5-3-4-6-13(12)16(22)20(2)18-15/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 393.42 g/mol, XLogP of -0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 6599740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).