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

C21H21N3O3S — CID 5111018

IUPACN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccccc2C)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C21H21N3O3S/c1-13-8-9-16(10-15(13)3)24-20(18-11-28(26,27)12-19(18)23-24)22-21(25)17-7-5-4-6-14(17)2/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyGLZVASBOALEPAI-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.48
Rot. Bonds3

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

N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide (PubChem CID 5111018) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide
PubChem CID5111018
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccccc2C)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C21H21N3O3S/c1-13-8-9-16(10-15(13)3)24-20(18-11-28(26,27)12-19(18)23-24)22-21(25)17-7-5-4-6-14(17)2/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyGLZVASBOALEPAI-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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide?
The IUPAC name of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide (CID 5111018) is N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide is Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2C)CS(=O)(=O)C3)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide?
The InChIKey is GLZVASBOALEPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-8-9-16(10-15(13)3)24-20(18-11-28(26,27)12-19(18)23-24)22-21(25)17-7-5-4-6-14(17)2/h4-10H,11-12H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide?
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide 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 N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 5111018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).