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

C18H23N3O3S — CID 3239738

IUPACN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C18H23N3O3S/c1-11-6-7-13(8-12(11)2)17(22)19-16-14-9-25(23,24)10-15(14)20-21(16)18(3,4)5/h6-8H,9-10H2,1-5H3,(H,19,22)
InChIKeyTXTQWAFODJRQKM-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.94
Rot. Bonds2

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

N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide (PubChem CID 3239738) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide
PubChem CID3239738
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C18H23N3O3S/c1-11-6-7-13(8-12(11)2)17(22)19-16-14-9-25(23,24)10-15(14)20-21(16)18(3,4)5/h6-8H,9-10H2,1-5H3,(H,19,22)
InChIKeyTXTQWAFODJRQKM-UHFFFAOYSA-N
XLogP2.94
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide 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-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide?
The IUPAC name of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide (CID 3239738) is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide.
What is the SMILES notation for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide?
The canonical SMILES for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1C.
What is the InChIKey of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide?
The InChIKey is TXTQWAFODJRQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-11-6-7-13(8-12(11)2)17(22)19-16-14-9-25(23,24)10-15(14)20-21(16)18(3,4)5/h6-8H,9-10H2,1-5H3,(H,19,22).
What are the key properties of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide?
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide has a molecular weight of 361.47 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide is sourced from PubChem (CID 3239738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).