3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C17H19N3O6S — CID 3937702

IUPAC3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19N3O6S/c1-2-19(11-7-8-27(25,26)10-11)14(21)9-20-16(22)13-6-4-3-5-12(13)15(18-20)17(23)24/h3-6,11H,2,7-10H2,1H3,(H,23,24)
InChIKeyNXFFGYSRWMLSQF-UHFFFAOYSA-N
MW393.42 g/mol
LogP0.13
Rot. Bonds5

About 3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 3937702) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID3937702
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19N3O6S/c1-2-19(11-7-8-27(25,26)10-11)14(21)9-20-16(22)13-6-4-3-5-12(13)15(18-20)17(23)24/h3-6,11H,2,7-10H2,1H3,(H,23,24)
InChIKeyNXFFGYSRWMLSQF-UHFFFAOYSA-N
XLogP0.13
TPSA126.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-oxo-3-propylphthalazine-1-carboxamide
CID 9441718
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 7628299
3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 24632547
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 33092006
3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539167
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16610998
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329765
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 36545692
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 84993885
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41166002
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-phenylsulfanylpropanamide
CID 94814769

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 3937702) is 3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is CCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is NXFFGYSRWMLSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-2-19(11-7-8-27(25,26)10-11)14(21)9-20-16(22)13-6-4-3-5-12(13)15(18-20)17(23)24/h3-6,11H,2,7-10H2,1H3,(H,23,24).
What are the key properties of 3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 3937702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).