2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide

C21H22N4O3S2 — CID 24598241

IUPAC2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide
SMILESCCn1c(NNC(=O)COc2ccccc2C2SCCS2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O3S2/c1-2-25-19(27)14-7-3-5-9-16(14)22-21(25)24-23-18(26)13-28-17-10-6-4-8-15(17)20-29-11-12-30-20/h3-10,20H,2,11-13H2,1H3,(H,22,24)(H,23,26)
InChIKeyOXKPECNHYYPNNT-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.42
Rot. Bonds7

About 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide

2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide (PubChem CID 24598241) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide.

Molecular Properties

Compound Name2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide
PubChem CID24598241
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide
SMILESCCn1c(NNC(=O)COc2ccccc2C2SCCS2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O3S2/c1-2-25-19(27)14-7-3-5-9-16(14)22-21(25)24-23-18(26)13-28-17-10-6-4-8-15(17)20-29-11-12-30-20/h3-10,20H,2,11-13H2,1H3,(H,22,24)(H,23,26)
InChIKeyOXKPECNHYYPNNT-UHFFFAOYSA-N
XLogP3.42
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide
CID 18139328
3-cyclopentyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)propanehydrazide
CID 24645871
2-(2,6-dichlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide
CID 51251509
2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 24609824
2-(2-chlorophenoxy)-N'-(3-ethyl-4-oxoquinazolin-2-yl)propanehydrazide
CID 55576050
N'-(3-ethyl-4-oxoquinazolin-2-yl)-1-methylindole-3-carbohydrazide
CID 46554469
N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-phenylquinoline-4-carbohydrazide
CID 24598204
2-ethoxy-N'-(3-ethyl-4-oxoquinazolin-2-yl)pyridine-3-carbohydrazide
CID 18139335
N'-(3-ethyl-4-oxoquinazolin-2-yl)-6-methylpyridine-2-carbohydrazide
CID 134001910
(2R,3S)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 26062346
4-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)cyclohexane-1-carbohydrazide
CID 17475140
1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide
CID 18227266

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide?
The IUPAC name of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide (CID 24598241) is 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide.
What is the SMILES notation for 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide?
The canonical SMILES for 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide is CCn1c(NNC(=O)COc2ccccc2C2SCCS2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide?
The InChIKey is OXKPECNHYYPNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-2-25-19(27)14-7-3-5-9-16(14)22-21(25)24-23-18(26)13-28-17-10-6-4-8-15(17)20-29-11-12-30-20/h3-10,20H,2,11-13H2,1H3,(H,22,24)(H,23,26).
What are the key properties of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide?
2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide has a molecular weight of 442.57 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide is sourced from PubChem (CID 24598241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).