N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide

C17H21N3O3S — CID 4583155

IUPACN-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(C)C)CS(=O)(=O)C3)c(C)c1
InChIInChI=1S/C17H21N3O3S/c1-10(2)17(21)18-16-13-8-24(22,23)9-14(13)19-20(16)15-6-5-11(3)7-12(15)4/h5-7,10H,8-9H2,1-4H3,(H,18,21)
InChIKeyXFXYGXMZPBTBIM-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.51
Rot. Bonds3

About N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide

N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide (PubChem CID 4583155) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide
PubChem CID4583155
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(C)C)CS(=O)(=O)C3)c(C)c1
InChIInChI=1S/C17H21N3O3S/c1-10(2)17(21)18-16-13-8-24(22,23)9-14(13)19-20(16)15-6-5-11(3)7-12(15)4/h5-7,10H,8-9H2,1-4H3,(H,18,21)
InChIKeyXFXYGXMZPBTBIM-UHFFFAOYSA-N
XLogP2.51
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide with MolForge

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

Launch Full Analysis

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]-2-methylpropanamide?
The IUPAC name of N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide (CID 4583155) is N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide is Cc1ccc(-n2nc3c(c2NC(=O)C(C)C)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]-2-methylpropanamide?
The InChIKey is XFXYGXMZPBTBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-10(2)17(21)18-16-13-8-24(22,23)9-14(13)19-20(16)15-6-5-11(3)7-12(15)4/h5-7,10H,8-9H2,1-4H3,(H,18,21).
What are the key properties of N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide?
N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide has a molecular weight of 347.44 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-methylpropanamide is sourced from PubChem (CID 4583155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).