N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C14H9BrN4O2S — CID 9176921

IUPACN-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(N/N=C\c1cc(Br)cs1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H9BrN4O2S/c15-8-5-9(22-7-8)6-16-18-14(21)12-10-3-1-2-4-11(10)13(20)19-17-12/h1-7H,(H,18,21)(H,19,20)/b16-6-
InChIKeyPXDBYBQAWZYZOF-SOFYXZRVSA-N
MW377.22 g/mol
LogP2.51
Rot. Bonds3

About N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 9176921) has the molecular formula C14H9BrN4O2S and a molecular weight of 377.22 g/mol. Its IUPAC name is N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID9176921
Molecular FormulaC14H9BrN4O2S
Molecular Weight377.22 g/mol
Exact Mass375.96
IUPAC NameN-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(N/N=C\c1cc(Br)cs1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H9BrN4O2S/c15-8-5-9(22-7-8)6-16-18-14(21)12-10-3-1-2-4-11(10)13(20)19-17-12/h1-7H,(H,18,21)(H,19,20)/b16-6-
InChIKeyPXDBYBQAWZYZOF-SOFYXZRVSA-N
XLogP2.51
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7530707
N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135739412
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176992
N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176937
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135785100
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 166222246
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 8929267
1-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 44507406

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 9176921) is N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is O=C(N/N=C\c1cc(Br)cs1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is PXDBYBQAWZYZOF-SOFYXZRVSA-N. The full InChI is InChI=1S/C14H9BrN4O2S/c15-8-5-9(22-7-8)6-16-18-14(21)12-10-3-1-2-4-11(10)13(20)19-17-12/h1-7H,(H,18,21)(H,19,20)/b16-6-.
What are the key properties of N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 377.22 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9176921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).