N'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide

C20H22N4O3S — CID 92530601

IUPACN'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
SMILESCCCc1sc(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1CC
InChIInChI=1S/C20H22N4O3S/c1-4-8-15-12(5-2)11-16(28-15)18(25)21-22-19(26)17-13-9-6-7-10-14(13)20(27)24(3)23-17/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyKBXWLNFDUBMFHY-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.58
Rot. Bonds5

About N'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide

N'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 92530601) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
PubChem CID92530601
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
SMILESCCCc1sc(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1CC
InChIInChI=1S/C20H22N4O3S/c1-4-8-15-12(5-2)11-16(28-15)18(25)21-22-19(26)17-13-9-6-7-10-14(13)20(27)24(3)23-17/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyKBXWLNFDUBMFHY-UHFFFAOYSA-N
XLogP2.58
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-oxo-N'-(2-phenylacetyl)phthalazine-1-carbohydrazide
CID 7750621
3-methyl-4-oxo-N'-(3-phenylbutanoyl)phthalazine-1-carbohydrazide
CID 42908214
3-methyl-4-oxo-N-[2-oxo-2-(propylamino)ethyl]phthalazine-1-carboxamide
CID 9163172
N'-[3-(4-fluorophenyl)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 51195423
3-methyl-4-oxo-N'-(1H-pyrazole-5-carbonyl)phthalazine-1-carbohydrazide
CID 60520729
N'-(1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 2674870
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
N-(3-acetamidophenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2666384
3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 26873192
N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 60520758
N'-[4-(1H-indol-3-yl)butanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 2580288
4-ethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)thiadiazole-5-carbohydrazide
CID 46638081

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide (CID 92530601) is N'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide is CCCc1sc(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1CC.
What is the InChIKey of N'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is KBXWLNFDUBMFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-8-15-12(5-2)11-16(28-15)18(25)21-22-19(26)17-13-9-6-7-10-14(13)20(27)24(3)23-17/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of N'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide?
N'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 398.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethyl-5-propylthiophene-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 92530601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).