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

C14H16BrN3O3S — CID 2160268

IUPAC5-bromo-N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)c1ccc(Br)o1)CS(=O)C2
InChIInChI=1S/C14H16BrN3O3S/c1-14(2,3)18-12(8-6-22(20)7-9(8)17-18)16-13(19)10-4-5-11(15)21-10/h4-5H,6-7H2,1-3H3,(H,16,19)
InChIKeyXEGYXMYYRHTJGZ-UHFFFAOYSA-N
MW386.27 g/mol
LogP3.01
Rot. Bonds2

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

5-bromo-N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide (PubChem CID 2160268) has the molecular formula C14H16BrN3O3S and a molecular weight of 386.27 g/mol. Its IUPAC name is 5-bromo-N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide
PubChem CID2160268
Molecular FormulaC14H16BrN3O3S
Molecular Weight386.27 g/mol
Exact Mass385.01
IUPAC Name5-bromo-N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)c1ccc(Br)o1)CS(=O)C2
InChIInChI=1S/C14H16BrN3O3S/c1-14(2,3)18-12(8-6-22(20)7-9(8)17-18)16-13(19)10-4-5-11(15)21-10/h4-5H,6-7H2,1-3H3,(H,16,19)
InChIKeyXEGYXMYYRHTJGZ-UHFFFAOYSA-N
XLogP3.01
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide (CID 2160268) is 5-bromo-N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide is CC(C)(C)n1nc2c(c1NC(=O)c1ccc(Br)o1)CS(=O)C2.
What is the InChIKey of 5-bromo-N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide?
The InChIKey is XEGYXMYYRHTJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3S/c1-14(2,3)18-12(8-6-22(20)7-9(8)17-18)16-13(19)10-4-5-11(15)21-10/h4-5H,6-7H2,1-3H3,(H,16,19).
What are the key properties of 5-bromo-N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide?
5-bromo-N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide has a molecular weight of 386.27 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide is sourced from PubChem (CID 2160268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).