ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate

C24H21N3O4S — CID 2477715

IUPACethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)sc(C)c1C
InChIInChI=1S/C24H21N3O4S/c1-4-31-24(30)19-14(2)15(3)32-22(19)25-21(28)20-17-12-8-9-13-18(17)23(29)27(26-20)16-10-6-5-7-11-16/h5-13H,4H2,1-3H3,(H,25,28)
InChIKeyMSZVIDXTKMPMFG-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.49
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 2477715) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate
PubChem CID2477715
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Nameethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)sc(C)c1C
InChIInChI=1S/C24H21N3O4S/c1-4-31-24(30)19-14(2)15(3)32-22(19)25-21(28)20-17-12-8-9-13-18(17)23(29)27(26-20)16-10-6-5-7-11-16/h5-13H,4H2,1-3H3,(H,25,28)
InChIKeyMSZVIDXTKMPMFG-UHFFFAOYSA-N
XLogP4.49
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate 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

ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 16648920
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509795
methyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate
CID 24509390
ethyl 4,5-dimethyl-2-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 51208454
N-(4-methylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 8760225
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
3-[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2091677
ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 46306826
N,3-bis(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 20970771
ethyl 4,5-dimethyl-2-[(2-oxo-1H-quinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 55333332

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate (CID 2477715) is ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is MSZVIDXTKMPMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-4-31-24(30)19-14(2)15(3)32-22(19)25-21(28)20-17-12-8-9-13-18(17)23(29)27(26-20)16-10-6-5-7-11-16/h5-13H,4H2,1-3H3,(H,25,28).
What are the key properties of ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2477715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).