5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol

C19H19N3O2S — CID 170021880

IUPAC5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol
SMILESC=Cc1ccc(-c2nnc(NC3CC(C)(O)C3)c3sccc23)c(O)c1
InChIInChI=1S/C19H19N3O2S/c1-3-11-4-5-13(15(23)8-11)16-14-6-7-25-17(14)18(22-21-16)20-12-9-19(2,24)10-12/h3-8,12,23-24H,1,9-10H2,2H3,(H,20,22)
InChIKeyPYGUXOSSZXPARB-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.03
Rot. Bonds4

About 5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol

5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol (PubChem CID 170021880) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol.

Molecular Properties

Compound Name5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol
PubChem CID170021880
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol
SMILESC=Cc1ccc(-c2nnc(NC3CC(C)(O)C3)c3sccc23)c(O)c1
InChIInChI=1S/C19H19N3O2S/c1-3-11-4-5-13(15(23)8-11)16-14-6-7-25-17(14)18(22-21-16)20-12-9-19(2,24)10-12/h3-8,12,23-24H,1,9-10H2,2H3,(H,20,22)
InChIKeyPYGUXOSSZXPARB-UHFFFAOYSA-N
XLogP4.03
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol?
The IUPAC name of 5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol (CID 170021880) is 5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol.
What is the SMILES notation for 5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol?
The canonical SMILES for 5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol is C=Cc1ccc(-c2nnc(NC3CC(C)(O)C3)c3sccc23)c(O)c1.
What is the InChIKey of 5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol?
The InChIKey is PYGUXOSSZXPARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-3-11-4-5-13(15(23)8-11)16-14-6-7-25-17(14)18(22-21-16)20-12-9-19(2,24)10-12/h3-8,12,23-24H,1,9-10H2,2H3,(H,20,22).
What are the key properties of 5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol?
5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol has a molecular weight of 353.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol is sourced from PubChem (CID 170021880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).