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

C18H23N3O5S — CID 4082835

IUPACN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1OC
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)21-16(12-9-27(23,24)10-13(12)20-21)19-17(22)11-6-7-14(25-4)15(8-11)26-5/h6-8H,9-10H2,1-5H3,(H,19,22)
InChIKeyWGJPUDLYBUCKOU-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.34
Rot. Bonds4

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

N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethoxybenzamide (PubChem CID 4082835) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethoxybenzamide
PubChem CID4082835
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1OC
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)21-16(12-9-27(23,24)10-13(12)20-21)19-17(22)11-6-7-14(25-4)15(8-11)26-5/h6-8H,9-10H2,1-5H3,(H,19,22)
InChIKeyWGJPUDLYBUCKOU-UHFFFAOYSA-N
XLogP2.34
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethoxybenzamide 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-dimethoxybenzamide?
The IUPAC name of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethoxybenzamide (CID 4082835) is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethoxybenzamide?
The canonical SMILES for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1OC.
What is the InChIKey of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethoxybenzamide?
The InChIKey is WGJPUDLYBUCKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-18(2,3)21-16(12-9-27(23,24)10-13(12)20-21)19-17(22)11-6-7-14(25-4)15(8-11)26-5/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-dimethoxybenzamide?
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethoxybenzamide has a molecular weight of 393.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-dimethoxybenzamide is sourced from PubChem (CID 4082835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).