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

C16H18FN3O2S — CID 756298

IUPACN-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)c1ccccc1F)CS(=O)C2
InChIInChI=1S/C16H18FN3O2S/c1-16(2,3)20-14(11-8-23(22)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)
InChIKeyVKLSYSGHLSKHQQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.79
Rot. Bonds2

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

N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide (PubChem CID 756298) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide
PubChem CID756298
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC NameN-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)c1ccccc1F)CS(=O)C2
InChIInChI=1S/C16H18FN3O2S/c1-16(2,3)20-14(11-8-23(22)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)
InChIKeyVKLSYSGHLSKHQQ-UHFFFAOYSA-N
XLogP2.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide?
The IUPAC name of N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide (CID 756298) is N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide.
What is the SMILES notation for N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide?
The canonical SMILES for N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide is CC(C)(C)n1nc2c(c1NC(=O)c1ccccc1F)CS(=O)C2.
What is the InChIKey of N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide?
The InChIKey is VKLSYSGHLSKHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-16(2,3)20-14(11-8-23(22)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-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide?
N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide has a molecular weight of 335.40 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-fluorobenzamide is sourced from PubChem (CID 756298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).