3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide

C20H22N4O2S — CID 9151712

IUPAC3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)N/N=C(/C)c2ccc(C)s2)c2ccccc2c1=O
InChIInChI=1S/C20H22N4O2S/c1-4-5-12-24-20(26)16-9-7-6-8-15(16)18(23-24)19(25)22-21-14(3)17-11-10-13(2)27-17/h6-11H,4-5,12H2,1-3H3,(H,22,25)/b21-14-
InChIKeyWMOCTEYCIIYDJN-STZFKDTASA-N
MW382.49 g/mol
LogP3.72
Rot. Bonds6

About 3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide

3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide (PubChem CID 9151712) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
PubChem CID9151712
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)N/N=C(/C)c2ccc(C)s2)c2ccccc2c1=O
InChIInChI=1S/C20H22N4O2S/c1-4-5-12-24-20(26)16-9-7-6-8-15(16)18(23-24)19(25)22-21-14(3)17-11-10-13(2)27-17/h6-11H,4-5,12H2,1-3H3,(H,22,25)/b21-14-
InChIKeyWMOCTEYCIIYDJN-STZFKDTASA-N
XLogP3.72
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9150107
3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9152725
3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9466306
3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9232844
3-butyl-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9466295
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465179
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673619
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 8826529
3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide
CID 2679207
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide (CID 9151712) is 3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide is CCCCn1nc(C(=O)N/N=C(/C)c2ccc(C)s2)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The InChIKey is WMOCTEYCIIYDJN-STZFKDTASA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-4-5-12-24-20(26)16-9-7-6-8-15(16)18(23-24)19(25)22-21-14(3)17-11-10-13(2)27-17/h6-11H,4-5,12H2,1-3H3,(H,22,25)/b21-14-.
What are the key properties of 3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9151712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).