N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

C21H22N4O4S — CID 4822586

IUPACN'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)CCC(=O)c2cc(C)sc2C)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O4S/c1-4-25-21(29)15-8-6-5-7-14(15)19(24-25)20(28)23-22-18(27)10-9-17(26)16-11-12(2)30-13(16)3/h5-8,11H,4,9-10H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyKTPTVARDRWYNDZ-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.52
Rot. Bonds6

About N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 4822586) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID4822586
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)CCC(=O)c2cc(C)sc2C)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O4S/c1-4-25-21(29)15-8-6-5-7-14(15)19(24-25)20(28)23-22-18(27)10-9-17(26)16-11-12(2)30-13(16)3/h5-8,11H,4,9-10H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyKTPTVARDRWYNDZ-UHFFFAOYSA-N
XLogP2.52
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979951
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
3-ethyl-4-oxo-N'-(3-phenylsulfanylpropanoyl)phthalazine-1-carbohydrazide
CID 7979969
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7969430
N'-[3-(2,4-dichlorophenyl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 46577629
N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27450251
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-ethyl-4-oxo-N'-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]phthalazine-1-carbohydrazide
CID 24532217
3-ethyl-4-oxo-N'-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]phthalazine-1-carbohydrazide
CID 35767282
N'-(4-cyclohexylbutanoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979954
N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563829
3-ethyl-N'-(2-naphthalen-2-yloxyacetyl)-4-oxophthalazine-1-carbohydrazide
CID 7979968

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 4822586) is N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)CCC(=O)c2cc(C)sc2C)c2ccccc2c1=O.
What is the InChIKey of N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is KTPTVARDRWYNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-4-25-21(29)15-8-6-5-7-14(15)19(24-25)20(28)23-22-18(27)10-9-17(26)16-11-12(2)30-13(16)3/h5-8,11H,4,9-10H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 426.50 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 4822586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).