N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide

C21H21N5O4S — CID 18586545

IUPACN'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccccn2)CS(=O)(=O)C3)c(C)c1
InChIInChI=1S/C21H21N5O4S/c1-13-6-7-18(14(2)9-13)26-19(16-11-31(29,30)12-17(16)25-26)24-21(28)20(27)23-10-15-5-3-4-8-22-15/h3-9H,10-12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyCYTULGSEKWQKHK-UHFFFAOYSA-N
MW439.50 g/mol
LogP1.57
Rot. Bonds4

About N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide

N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide (PubChem CID 18586545) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide
PubChem CID18586545
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC NameN'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccccn2)CS(=O)(=O)C3)c(C)c1
InChIInChI=1S/C21H21N5O4S/c1-13-6-7-18(14(2)9-13)26-19(16-11-31(29,30)12-17(16)25-26)24-21(28)20(27)23-10-15-5-3-4-8-22-15/h3-9H,10-12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyCYTULGSEKWQKHK-UHFFFAOYSA-N
XLogP1.57
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide 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'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide
CID 18586494
N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 3656836
N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide
CID 44901171
N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide
CID 18586375
N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide
CID 7685377
2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide
CID 4164184
N'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 41427038
2-(4-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide
CID 42365409
3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 7484687
N'-(2-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)oxamide
CID 108518419
N-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7685305
N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide
CID 7685420

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide?
The IUPAC name of N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide (CID 18586545) is N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide?
The canonical SMILES for N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide is Cc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccccn2)CS(=O)(=O)C3)c(C)c1.
What is the InChIKey of N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide?
The InChIKey is CYTULGSEKWQKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-13-6-7-18(14(2)9-13)26-19(16-11-31(29,30)12-17(16)25-26)24-21(28)20(27)23-10-15-5-3-4-8-22-15/h3-9H,10-12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide?
N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide has a molecular weight of 439.50 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 18586545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).