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

C22H23N3O5S — CID 5054859

IUPACN-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)CS(=O)(=O)C3)c1OC
InChIInChI=1S/C22H23N3O5S/c1-13-8-9-18(14(2)10-13)25-21(16-11-31(27,28)12-17(16)24-25)23-22(26)15-6-5-7-19(29-3)20(15)30-4/h5-10H,11-12H2,1-4H3,(H,23,26)
InChIKeyAIJGIGPDPMBDEB-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.19
Rot. Bonds5

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

N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide (PubChem CID 5054859) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide
PubChem CID5054859
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)CS(=O)(=O)C3)c1OC
InChIInChI=1S/C22H23N3O5S/c1-13-8-9-18(14(2)10-13)25-21(16-11-31(27,28)12-17(16)24-25)23-22(26)15-6-5-7-19(29-3)20(15)30-4/h5-10H,11-12H2,1-4H3,(H,23,26)
InChIKeyAIJGIGPDPMBDEB-UHFFFAOYSA-N
XLogP3.19
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-2,3-dimethoxybenzamide?
The IUPAC name of N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide (CID 5054859) is N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)CS(=O)(=O)C3)c1OC.
What is the InChIKey of N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide?
The InChIKey is AIJGIGPDPMBDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-13-8-9-18(14(2)10-13)25-21(16-11-31(27,28)12-17(16)24-25)23-22(26)15-6-5-7-19(29-3)20(15)30-4/h5-10H,11-12H2,1-4H3,(H,23,26).
What are the key properties of N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide?
N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide has a molecular weight of 441.51 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 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]-2,3-dimethoxybenzamide is sourced from PubChem (CID 5054859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).