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

C14H20N4O4S — CID 18586549

IUPACN'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2
InChIInChI=1S/C14H20N4O4S/c1-5-6-15-12(19)13(20)16-11-9-7-23(21,22)8-10(9)17-18(11)14(2,3)4/h5H,1,6-8H2,2-4H3,(H,15,19)(H,16,20)
InChIKeyKZVFAIUPPXEANM-UHFFFAOYSA-N
MW340.41 g/mol
LogP0.31
Rot. Bonds3

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

N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-prop-2-enyloxamide (PubChem CID 18586549) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-prop-2-enyloxamide.

Molecular Properties

Compound NameN'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-prop-2-enyloxamide
PubChem CID18586549
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC NameN'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2
InChIInChI=1S/C14H20N4O4S/c1-5-6-15-12(19)13(20)16-11-9-7-23(21,22)8-10(9)17-18(11)14(2,3)4/h5H,1,6-8H2,2-4H3,(H,15,19)(H,16,20)
InChIKeyKZVFAIUPPXEANM-UHFFFAOYSA-N
XLogP0.31
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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)-N-prop-2-enyloxamide?
The IUPAC name of N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-prop-2-enyloxamide (CID 18586549) is N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-prop-2-enyloxamide.
What is the SMILES notation for N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-prop-2-enyloxamide?
The canonical SMILES for N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-prop-2-enyloxamide is C=CCNC(=O)C(=O)Nc1c2c(nn1C(C)(C)C)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)-N-prop-2-enyloxamide?
The InChIKey is KZVFAIUPPXEANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-5-6-15-12(19)13(20)16-11-9-7-23(21,22)8-10(9)17-18(11)14(2,3)4/h5H,1,6-8H2,2-4H3,(H,15,19)(H,16,20).
What are the key properties of N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-prop-2-enyloxamide?
N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-prop-2-enyloxamide has a molecular weight of 340.41 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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)-N-prop-2-enyloxamide is sourced from PubChem (CID 18586549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).