4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide

C13H14BrFN4OS — CID 171131019

IUPAC4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
SMILESCCc1sc(C(=O)NN=Cc2c(C)nn(C)c2F)cc1Br
InChIInChI=1S/C13H14BrFN4OS/c1-4-10-9(14)5-11(21-10)13(20)17-16-6-8-7(2)18-19(3)12(8)15/h5-6H,4H2,1-3H3,(H,17,20)
InChIKeyDBFMFPQBLSXMMX-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.02
Rot. Bonds4

About 4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide

4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide (PubChem CID 171131019) has the molecular formula C13H14BrFN4OS and a molecular weight of 373.25 g/mol. Its IUPAC name is 4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
PubChem CID171131019
Molecular FormulaC13H14BrFN4OS
Molecular Weight373.25 g/mol
Exact Mass372.01
IUPAC Name4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
SMILESCCc1sc(C(=O)NN=Cc2c(C)nn(C)c2F)cc1Br
InChIInChI=1S/C13H14BrFN4OS/c1-4-10-9(14)5-11(21-10)13(20)17-16-6-8-7(2)18-19(3)12(8)15/h5-6H,4H2,1-3H3,(H,17,20)
InChIKeyDBFMFPQBLSXMMX-UHFFFAOYSA-N
XLogP3.02
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide (CID 171131019) is 4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide is CCc1sc(C(=O)NN=Cc2c(C)nn(C)c2F)cc1Br.
What is the InChIKey of 4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is DBFMFPQBLSXMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4OS/c1-4-10-9(14)5-11(21-10)13(20)17-16-6-8-7(2)18-19(3)12(8)15/h5-6H,4H2,1-3H3,(H,17,20).
What are the key properties of 4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide?
4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 373.25 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 171131019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).