N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide

C15H15FN4O5S — CID 18586425

IUPACN'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide
SMILESO=C(NCCO)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C15H15FN4O5S/c16-9-1-3-10(4-2-9)20-13(18-15(23)14(22)17-5-6-21)11-7-26(24,25)8-12(11)19-20/h1-4,21H,5-8H2,(H,17,22)(H,18,23)
InChIKeyWNGFIEKCNJJCAU-UHFFFAOYSA-N
MW382.37 g/mol
LogP-0.51
Rot. Bonds4

About N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide

N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide (PubChem CID 18586425) has the molecular formula C15H15FN4O5S and a molecular weight of 382.37 g/mol. Its IUPAC name is N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide.

Molecular Properties

Compound NameN'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide
PubChem CID18586425
Molecular FormulaC15H15FN4O5S
Molecular Weight382.37 g/mol
Exact Mass382.07
IUPAC NameN'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide
SMILESO=C(NCCO)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C15H15FN4O5S/c16-9-1-3-10(4-2-9)20-13(18-15(23)14(22)17-5-6-21)11-7-26(24,25)8-12(11)19-20/h1-4,21H,5-8H2,(H,17,22)(H,18,23)
InChIKeyWNGFIEKCNJJCAU-UHFFFAOYSA-N
XLogP-0.51
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide?
The IUPAC name of N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide (CID 18586425) is N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide.
What is the SMILES notation for N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide?
The canonical SMILES for N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide is O=C(NCCO)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2.
What is the InChIKey of N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide?
The InChIKey is WNGFIEKCNJJCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O5S/c16-9-1-3-10(4-2-9)20-13(18-15(23)14(22)17-5-6-21)11-7-26(24,25)8-12(11)19-20/h1-4,21H,5-8H2,(H,17,22)(H,18,23).
What are the key properties of N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide?
N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide has a molecular weight of 382.37 g/mol, XLogP of -0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide is sourced from PubChem (CID 18586425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).