3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide

C23H20N4O2S — CID 9175069

IUPAC3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide
SMILESCC/C(=N/NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1cccs1
InChIInChI=1S/C23H20N4O2S/c1-2-19(20-13-8-14-30-20)24-25-22(28)21-17-11-6-7-12-18(17)23(29)27(26-21)15-16-9-4-3-5-10-16/h3-14H,2,15H2,1H3,(H,25,28)/b24-19-
InChIKeyIEFKMWAEOYUNSX-CLCOLTQESA-N
MW416.51 g/mol
LogP4.05
Rot. Bonds6

About 3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide

3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide (PubChem CID 9175069) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide
PubChem CID9175069
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide
SMILESCC/C(=N/NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1cccs1
InChIInChI=1S/C23H20N4O2S/c1-2-19(20-13-8-14-30-20)24-25-22(28)21-17-11-6-7-12-18(17)23(29)27(26-21)15-16-9-4-3-5-10-16/h3-14H,2,15H2,1H3,(H,25,28)/b24-19-
InChIKeyIEFKMWAEOYUNSX-CLCOLTQESA-N
XLogP4.05
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.05
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-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
CID 9175097
3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide
CID 86961847
N-(1,3-diphenylpropan-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 18271120
3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 16555980
N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 4203071
3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
CID 4002441
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide
CID 9175091
3-benzyl-4-oxo-N-(2-pyrrolidin-1-ylbutyl)phthalazine-1-carboxamide
CID 43064928
3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 3902222
3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462939
3-benzyl-4-oxo-N-[3-oxo-3-(propylamino)propyl]phthalazine-1-carboxamide
CID 55954463

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide (CID 9175069) is 3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide is CC/C(=N/NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1cccs1.
What is the InChIKey of 3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide?
The InChIKey is IEFKMWAEOYUNSX-CLCOLTQESA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-2-19(20-13-8-14-30-20)24-25-22(28)21-17-11-6-7-12-18(17)23(29)27(26-21)15-16-9-4-3-5-10-16/h3-14H,2,15H2,1H3,(H,25,28)/b24-19-.
What are the key properties of 3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide?
3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide has a molecular weight of 416.51 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide is sourced from PubChem (CID 9175069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).