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

C17H21N3O3S — CID 3373386

IUPACN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylacetamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)Cc1ccccc1)CS(=O)(=O)C2
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)20-16(13-10-24(22,23)11-14(13)19-20)18-15(21)9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,21)
InChIKeyWWBQLEUWORNSTC-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.25
Rot. Bonds3

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

N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylacetamide (PubChem CID 3373386) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylacetamide
PubChem CID3373386
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylacetamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)Cc1ccccc1)CS(=O)(=O)C2
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)20-16(13-10-24(22,23)11-14(13)19-20)18-15(21)9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,21)
InChIKeyWWBQLEUWORNSTC-UHFFFAOYSA-N
XLogP2.25
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-phenylacetamide?
The IUPAC name of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylacetamide (CID 3373386) is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylacetamide.
What is the SMILES notation for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylacetamide?
The canonical SMILES for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylacetamide is CC(C)(C)n1nc2c(c1NC(=O)Cc1ccccc1)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-phenylacetamide?
The InChIKey is WWBQLEUWORNSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-17(2,3)20-16(13-10-24(22,23)11-14(13)19-20)18-15(21)9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(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-phenylacetamide?
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylacetamide has a molecular weight of 347.44 g/mol, XLogP of 2.25, 3 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-phenylacetamide is sourced from PubChem (CID 3373386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).