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

C16H19N3O3S — CID 56810800

IUPAC2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CN(C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O3S/c20-16-15-4-2-1-3-12(15)9-17-19(16)11-18(13-5-6-13)14-7-8-23(21,22)10-14/h1-4,9,13-14H,5-8,10-11H2
InChIKeyNDHLKXZVFRQMEM-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.01
Rot. Bonds4

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

2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one (PubChem CID 56810800) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one
PubChem CID56810800
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CN(C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O3S/c20-16-15-4-2-1-3-12(15)9-17-19(16)11-18(13-5-6-13)14-7-8-23(21,22)10-14/h1-4,9,13-14H,5-8,10-11H2
InChIKeyNDHLKXZVFRQMEM-UHFFFAOYSA-N
XLogP1.01
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one
CID 56810802
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 36545692
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 34482247
2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one
CID 47060692
2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one
CID 36503075
3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 3937702
4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione
CID 26016691
2-(pyrrolidin-1-ylmethyl)phthalazin-1-one
CID 35869698
5-[(1-oxophthalazin-2-yl)methyl]oxolane-2-carboxylic acid
CID 62299947
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-oxo-3-propylphthalazine-1-carboxamide
CID 9441718
2-(2,2-dimethylpropyl)phthalazin-1-one
CID 122497308
2-prop-2-enylphthalazin-1-one
CID 18989461

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one?
The IUPAC name of 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one (CID 56810800) is 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one is O=c1c2ccccc2cnn1CN(C1CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one?
The InChIKey is NDHLKXZVFRQMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-16-15-4-2-1-3-12(15)9-17-19(16)11-18(13-5-6-13)14-7-8-23(21,22)10-14/h1-4,9,13-14H,5-8,10-11H2.
What are the key properties of 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one?
2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one has a molecular weight of 333.41 g/mol, XLogP of 1.01, 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]phthalazin-1-one is sourced from PubChem (CID 56810800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).