N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C21H23N3O2S — CID 78811230

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCc1ccc(SCCNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H23N3O2S/c1-14(2)24-21(26)18-7-5-4-6-17(18)19(23-24)20(25)22-12-13-27-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,22,25)
InChIKeySMNJVTZDDZMCEX-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.81
Rot. Bonds6

About N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 78811230) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID78811230
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCc1ccc(SCCNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H23N3O2S/c1-14(2)24-21(26)18-7-5-4-6-17(18)19(23-24)20(25)22-12-13-27-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,22,25)
InChIKeySMNJVTZDDZMCEX-UHFFFAOYSA-N
XLogP3.81
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-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

N-(4-methylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2664740
N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78797116
N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 111461070
4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide
CID 46551291
N-(3-methylpentan-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86839446
N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46461819
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86980964
2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3908991
4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide
CID 46450454
N'-[2-(2-methylphenyl)acetyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 27566475

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 78811230) is N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is Cc1ccc(SCCNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is SMNJVTZDDZMCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14(2)24-21(26)18-7-5-4-6-17(18)19(23-24)20(25)22-12-13-27-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 78811230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).