N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

C21H23N5O4S — CID 46652011

IUPACN-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCCn1nc(C(=O)NNC(=O)C(NC(=O)c2cccs2)C(C)C)c2ccccc2c1=O
InChIInChI=1S/C21H23N5O4S/c1-4-26-21(30)14-9-6-5-8-13(14)17(25-26)20(29)24-23-19(28)16(12(2)3)22-18(27)15-10-7-11-31-15/h5-12,16H,4H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)
InChIKeyZMDHGIOSUXCZCL-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.69
Rot. Bonds6

About N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 46652011) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID46652011
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCCn1nc(C(=O)NNC(=O)C(NC(=O)c2cccs2)C(C)C)c2ccccc2c1=O
InChIInChI=1S/C21H23N5O4S/c1-4-26-21(30)14-9-6-5-8-13(14)17(25-26)20(29)24-23-19(28)16(12(2)3)22-18(27)15-10-7-11-31-15/h5-12,16H,4H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)
InChIKeyZMDHGIOSUXCZCL-UHFFFAOYSA-N
XLogP1.69
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.69
H-Bond Donors ≤ 53
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-[(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7479708
[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 4848187
[(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 41100775
3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide
CID 7965300
N-[(2R)-3-methyl-1-[2-(3-methyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 51552973
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide
CID 55786663
N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide
CID 27564090
N-[3-methyl-1-oxo-1-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]butan-2-yl]acetamide
CID 42888349
3-ethyl-4-oxo-N'-(2-phenyl-2-phenylsulfanylacetyl)phthalazine-1-carbohydrazide
CID 43002528
N-[1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 78804961
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3285548

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 46652011) is N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is CCn1nc(C(=O)NNC(=O)C(NC(=O)c2cccs2)C(C)C)c2ccccc2c1=O.
What is the InChIKey of N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is ZMDHGIOSUXCZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-4-26-21(30)14-9-6-5-8-13(14)17(25-26)20(29)24-23-19(28)16(12(2)3)22-18(27)15-10-7-11-31-15/h5-12,16H,4H2,1-3H3,(H,22,27)(H,23,28)(H,24,29).
What are the key properties of N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 46652011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).