4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide

C18H15N3O2S — CID 17414247

IUPAC4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide
SMILESC=CCSc1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H15N3O2S/c1-2-11-24-15-10-6-5-9-14(15)19-18(23)16-12-7-3-4-8-13(12)17(22)21-20-16/h2-10H,1,11H2,(H,19,23)(H,21,22)
InChIKeyVBOULMZNOXUJTR-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.45
Rot. Bonds5

About 4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide

4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide (PubChem CID 17414247) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide
PubChem CID17414247
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide
SMILESC=CCSc1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H15N3O2S/c1-2-11-24-15-10-6-5-9-14(15)19-18(23)16-12-7-3-4-8-13(12)17(22)21-20-16/h2-10H,1,11H2,(H,19,23)(H,21,22)
InChIKeyVBOULMZNOXUJTR-UHFFFAOYSA-N
XLogP3.45
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-(2-prop-2-enylsulfanylphenyl)-1H-pyrazole-5-carboxamide
CID 63103213
6-oxo-N-(2-prop-2-enylsulfanylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 60659704
N-(2-methyl-3-pyridinyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 79042904
4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide
CID 33369765
2-amino-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 14995592
2-methoxy-N-(2-prop-2-enylsulfanylphenyl)propanamide
CID 113225560
4-acetamido-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 33002746
N-(4-fluorophenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 4163288
3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 54867229
N-(3-amino-2-hydroxy-3-oxopropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 107261147
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
4-oxo-N-[(2R)-2-phenylpropyl]-3H-phthalazine-1-carboxamide
CID 9070861

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide (CID 17414247) is 4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide is C=CCSc1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide?
The InChIKey is VBOULMZNOXUJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-2-11-24-15-10-6-5-9-14(15)19-18(23)16-12-7-3-4-8-13(12)17(22)21-20-16/h2-10H,1,11H2,(H,19,23)(H,21,22).
What are the key properties of 4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide?
4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(2-prop-2-enylsulfanylphenyl)-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 17414247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).