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

C22H23N3O3S — CID 4103556

IUPACN-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)(=O)C3)c1
InChIInChI=1S/C22H23N3O3S/c1-13-8-14(2)10-17(9-13)22(26)23-21-18-11-29(27,28)12-19(18)24-25(21)20-7-5-6-15(3)16(20)4/h5-10H,11-12H2,1-4H3,(H,23,26)
InChIKeyBGDRLSKDAYXJQL-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.79
Rot. Bonds3

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

N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide (PubChem CID 4103556) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
PubChem CID4103556
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)(=O)C3)c1
InChIInChI=1S/C22H23N3O3S/c1-13-8-14(2)10-17(9-13)22(26)23-21-18-11-29(27,28)12-19(18)24-25(21)20-7-5-6-15(3)16(20)4/h5-10H,11-12H2,1-4H3,(H,23,26)
InChIKeyBGDRLSKDAYXJQL-UHFFFAOYSA-N
XLogP3.79
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
CID 135185942
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
3-cyclohexyl-N-(2-(4-fluorophenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)propanamide
CID 2160265
N-(2-(2,4-dimethylphenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acetamide
CID 2160274

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide?
The IUPAC name of N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide (CID 4103556) is N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)(=O)C3)c1.
What is the InChIKey of N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide?
The InChIKey is BGDRLSKDAYXJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-13-8-14(2)10-17(9-13)22(26)23-21-18-11-29(27,28)12-19(18)24-25(21)20-7-5-6-15(3)16(20)4/h5-10H,11-12H2,1-4H3,(H,23,26).
What are the key properties of N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide?
N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide has a molecular weight of 409.51 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide is sourced from PubChem (CID 4103556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).