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

C16H18FN3O3S — CID 3634270

IUPACN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)c1ccccc1F)CS(=O)(=O)C2
InChIInChI=1S/C16H18FN3O3S/c1-16(2,3)20-14(11-8-24(22,23)9-13(11)19-20)18-15(21)10-6-4-5-7-12(10)17/h4-7H,8-9H2,1-3H3,(H,18,21)
InChIKeyVRCWSAIMWUSORC-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.46
Rot. Bonds2

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

N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide (PubChem CID 3634270) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide
PubChem CID3634270
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)c1ccccc1F)CS(=O)(=O)C2
InChIInChI=1S/C16H18FN3O3S/c1-16(2,3)20-14(11-8-24(22,23)9-13(11)19-20)18-15(21)10-6-4-5-7-12(10)17/h4-7H,8-9H2,1-3H3,(H,18,21)
InChIKeyVRCWSAIMWUSORC-UHFFFAOYSA-N
XLogP2.46
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.46
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)-2-fluorobenzamide 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)-2-fluorobenzamide?
The IUPAC name of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide (CID 3634270) is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide.
What is the SMILES notation for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide?
The canonical SMILES for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide is CC(C)(C)n1nc2c(c1NC(=O)c1ccccc1F)CS(=O)(=O)C2.
What is the InChIKey of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide?
The InChIKey is VRCWSAIMWUSORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-16(2,3)20-14(11-8-24(22,23)9-13(11)19-20)18-15(21)10-6-4-5-7-12(10)17/h4-7H,8-9H2,1-3H3,(H,18,21).
What are the key properties of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide?
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide has a molecular weight of 351.40 g/mol, XLogP of 2.46, 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)-2-fluorobenzamide is sourced from PubChem (CID 3634270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).