2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one

C17H21N3O3S — CID 56810802

IUPAC2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one
SMILESCc1nn(CN(C2CC2)C2CCS(=O)(=O)C2)c(=O)c2ccccc12
InChIInChI=1S/C17H21N3O3S/c1-12-15-4-2-3-5-16(15)17(21)20(18-12)11-19(13-6-7-13)14-8-9-24(22,23)10-14/h2-5,13-14H,6-11H2,1H3
InChIKeyZHJJWJHBZIAEDC-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.31
Rot. Bonds4

About 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one

2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one (PubChem CID 56810802) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one
PubChem CID56810802
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one
SMILESCc1nn(CN(C2CC2)C2CCS(=O)(=O)C2)c(=O)c2ccccc12
InChIInChI=1S/C17H21N3O3S/c1-12-15-4-2-3-5-16(15)17(21)20(18-12)11-19(13-6-7-13)14-8-9-24(22,23)10-14/h2-5,13-14H,6-11H2,1H3
InChIKeyZHJJWJHBZIAEDC-UHFFFAOYSA-N
XLogP1.31
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one
CID 56810800
2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one
CID 17479041
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 34482247
3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 3937702
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-oxo-3-propylphthalazine-1-carboxamide
CID 9441718
4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione
CID 26016691
2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41088088
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 134041268
1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione
CID 34886516
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 33092006
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 36545692
2-(2-aminoethyl)-4-methylphthalazin-1-one
CID 121199498

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one (CID 56810802) is 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one is Cc1nn(CN(C2CC2)C2CCS(=O)(=O)C2)c(=O)c2ccccc12.
What is the InChIKey of 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one?
The InChIKey is ZHJJWJHBZIAEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-15-4-2-3-5-16(15)17(21)20(18-12)11-19(13-6-7-13)14-8-9-24(22,23)10-14/h2-5,13-14H,6-11H2,1H3.
What are the key properties of 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one?
2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one has a molecular weight of 347.44 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 56810802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).