N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide

C19H18N4O4S — CID 4849396

IUPACN'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCc1cc(C(=O)CCC(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)c(C)s1
InChIInChI=1S/C19H18N4O4S/c1-10-9-14(11(2)28-10)15(24)7-8-16(25)20-23-19(27)17-12-5-3-4-6-13(12)18(26)22-21-17/h3-6,9H,7-8H2,1-2H3,(H,20,25)(H,22,26)(H,23,27)
InChIKeySQWXUMCCVGPCTO-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.03
Rot. Bonds5

About N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide

N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide (PubChem CID 4849396) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
PubChem CID4849396
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCc1cc(C(=O)CCC(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)c(C)s1
InChIInChI=1S/C19H18N4O4S/c1-10-9-14(11(2)28-10)15(24)7-8-16(25)20-23-19(27)17-12-5-3-4-6-13(12)18(26)22-21-17/h3-6,9H,7-8H2,1-2H3,(H,20,25)(H,22,26)(H,23,27)
InChIKeySQWXUMCCVGPCTO-UHFFFAOYSA-N
XLogP2.03
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide 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-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4822586
N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 26873554
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 7907326
N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 60972041
N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 35677956
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
N'-[2-(2,4-dichlorophenyl)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 7907375
N'-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 39907313
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 7907393
2,4-difluoro-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzamide
CID 55486716
4-oxo-N'-(2-phenylbenzoyl)-3H-phthalazine-1-carbohydrazide
CID 27565264
N'-[2-(2-cyanophenoxy)acetyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanehydrazide
CID 24645648

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The IUPAC name of N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide (CID 4849396) is N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide is Cc1cc(C(=O)CCC(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)c(C)s1.
What is the InChIKey of N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The InChIKey is SQWXUMCCVGPCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-10-9-14(11(2)28-10)15(24)7-8-16(25)20-23-19(27)17-12-5-3-4-6-13(12)18(26)22-21-17/h3-6,9H,7-8H2,1-2H3,(H,20,25)(H,22,26)(H,23,27).
What are the key properties of N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide has a molecular weight of 398.44 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 4849396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).