[4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C21H20N2O3S2 — CID 71944363

IUPAC[4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)Oc2ccc(C3SCCS3)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H20N2O3S2/c1-13(2)23-19(24)17-6-4-3-5-16(17)18(22-23)20(25)26-15-9-7-14(8-10-15)21-27-11-12-28-21/h3-10,13,21H,11-12H2,1-2H3
InChIKeyZKIMKOYITNXBKV-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.68
Rot. Bonds4

About [4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 71944363) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID71944363
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)Oc2ccc(C3SCCS3)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H20N2O3S2/c1-13(2)23-19(24)17-6-4-3-5-16(17)18(22-23)20(25)26-15-9-7-14(8-10-15)21-27-11-12-28-21/h3-10,13,21H,11-12H2,1-2H3
InChIKeyZKIMKOYITNXBKV-UHFFFAOYSA-N
XLogP4.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 51149613
(2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 78776939
(1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 71859626
(2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 51146939
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 16561331
(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 4541590
[(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534738
2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3908991
2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325633
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
4-(4-methoxypiperidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 56810545
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46461819

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 71944363) is [4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)n1nc(C(=O)Oc2ccc(C3SCCS3)cc2)c2ccccc2c1=O.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is ZKIMKOYITNXBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-13(2)23-19(24)17-6-4-3-5-16(17)18(22-23)20(25)26-15-9-7-14(8-10-15)21-27-11-12-28-21/h3-10,13,21H,11-12H2,1-2H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 412.54 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 71944363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).