tert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C19H20FN3O4S — CID 73349347

IUPACtert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1nn(-c2ccc(OCCF)cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C19H20FN3O4S/c1-19(2,3)27-18(25)15-13-10-28-16(21)14(13)17(24)23(22-15)11-4-6-12(7-5-11)26-9-8-20/h4-7,10H,8-9,21H2,1-3H3
InChIKeyREMTZXATDWXEAT-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.33
Rot. Bonds5

About tert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

tert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 73349347) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is tert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID73349347
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC Nametert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1nn(-c2ccc(OCCF)cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C19H20FN3O4S/c1-19(2,3)27-18(25)15-13-10-28-16(21)14(13)17(24)23(22-15)11-4-6-12(7-5-11)26-9-8-20/h4-7,10H,8-9,21H2,1-3H3
InChIKeyREMTZXATDWXEAT-UHFFFAOYSA-N
XLogP3.33
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 73349347) is tert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CC(C)(C)OC(=O)c1nn(-c2ccc(OCCF)cc2)c(=O)c2c(N)scc12.
What is the InChIKey of tert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is REMTZXATDWXEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-19(2,3)27-18(25)15-13-10-28-16(21)14(13)17(24)23(22-15)11-4-6-12(7-5-11)26-9-8-20/h4-7,10H,8-9,21H2,1-3H3.
What are the key properties of tert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
tert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 73349347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).