5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one

C14H12ClFN4OS — CID 71603401

IUPAC5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one
SMILESNc1scc2c(NCCF)nn(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C14H12ClFN4OS/c15-8-1-3-9(4-2-8)20-14(21)11-10(7-22-12(11)17)13(19-20)18-6-5-16/h1-4,7H,5-6,17H2,(H,18,19)
InChIKeyYTBYMIORYDQFNG-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.06
Rot. Bonds4

About 5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one

5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one (PubChem CID 71603401) has the molecular formula C14H12ClFN4OS and a molecular weight of 338.80 g/mol. Its IUPAC name is 5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one
PubChem CID71603401
Molecular FormulaC14H12ClFN4OS
Molecular Weight338.80 g/mol
Exact Mass338.04
IUPAC Name5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one
SMILESNc1scc2c(NCCF)nn(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C14H12ClFN4OS/c15-8-1-3-9(4-2-8)20-14(21)11-10(7-22-12(11)17)13(19-20)18-6-5-16/h1-4,7H,5-6,17H2,(H,18,19)
InChIKeyYTBYMIORYDQFNG-UHFFFAOYSA-N
XLogP3.06
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one?
The IUPAC name of 5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one (CID 71603401) is 5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one is Nc1scc2c(NCCF)nn(-c3ccc(Cl)cc3)c(=O)c12.
What is the InChIKey of 5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one?
The InChIKey is YTBYMIORYDQFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4OS/c15-8-1-3-9(4-2-8)20-14(21)11-10(7-22-12(11)17)13(19-20)18-6-5-16/h1-4,7H,5-6,17H2,(H,18,19).
What are the key properties of 5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one?
5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one has a molecular weight of 338.80 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-chlorophenyl)-1-(2-fluoroethylamino)thieno[3,4-d]pyridazin-4-one is sourced from PubChem (CID 71603401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).