3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

C21H21N3O3S — CID 4055497

IUPAC3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1cc(C)cc(C(=O)Nc2c3c(nn2-c2ccccc2C)CS(=O)(=O)C3)c1
InChIInChI=1S/C21H21N3O3S/c1-13-8-14(2)10-16(9-13)21(25)22-20-17-11-28(26,27)12-18(17)23-24(20)19-7-5-4-6-15(19)3/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyOOPFFUGFJAJKCZ-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.48
Rot. Bonds3

About 3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 4055497) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID4055497
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1cc(C)cc(C(=O)Nc2c3c(nn2-c2ccccc2C)CS(=O)(=O)C3)c1
InChIInChI=1S/C21H21N3O3S/c1-13-8-14(2)10-16(9-13)21(25)22-20-17-11-28(26,27)12-18(17)23-24(20)19-7-5-4-6-15(19)3/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyOOPFFUGFJAJKCZ-UHFFFAOYSA-N
XLogP3.48
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methylbutanamide
CID 756242
3-methyl-N-[2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 756245
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylacetamide
CID 3373386
N-(5,5-dioxido-2-(p-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-ethylbutanamide
CID 4390646
N-(5,5-dioxido-2-(p-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)isobutyramide
CID 4462899
2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]propanamide
CID 4577202
N-[2-(2,4-dimethylphenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide
CID 4583155
N-(5,5-dioxido-2-(p-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)pivalamide
CID 5140889
N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 5159937
3-methyl-N-(5-oxido-2-(p-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)butanamide
CID 756241
N-(2-(tert-butyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide
CID 756298
3-cyclohexyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 2160264

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 4055497) is 3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is Cc1cc(C)cc(C(=O)Nc2c3c(nn2-c2ccccc2C)CS(=O)(=O)C3)c1.
What is the InChIKey of 3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is OOPFFUGFJAJKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-8-14(2)10-16(9-13)21(25)22-20-17-11-28(26,27)12-18(17)23-24(20)19-7-5-4-6-15(19)3/h4-10H,11-12H2,1-3H3,(H,22,25).
What are the key properties of 3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 395.48 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 4055497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).