(3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol

C15H15N3OS — CID 166128114

IUPAC(3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol
SMILESC=C/C=C(\C(=C)O)c1cc2cc(C3CNC3)sc2nn1
InChIInChI=1S/C15H15N3OS/c1-3-4-12(9(2)19)13-5-10-6-14(11-7-16-8-11)20-15(10)18-17-13/h3-6,11,16,19H,1-2,7-8H2/b12-4+
InChIKeyKJKVWLOLRKGBLD-UUILKARUSA-N
MW285.37 g/mol
LogP3.02
Rot. Bonds4

About (3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol

(3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol (PubChem CID 166128114) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is (3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol
PubChem CID166128114
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name(3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol
SMILESC=C/C=C(\C(=C)O)c1cc2cc(C3CNC3)sc2nn1
InChIInChI=1S/C15H15N3OS/c1-3-4-12(9(2)19)13-5-10-6-14(11-7-16-8-11)20-15(10)18-17-13/h3-6,11,16,19H,1-2,7-8H2/b12-4+
InChIKeyKJKVWLOLRKGBLD-UUILKARUSA-N
XLogP3.02
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[6-(Azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]phenol
CID 166128071
2-[6-Methyl-5-(methylaminomethyl)thieno[2,3-c]pyridazin-3-yl]phenol
CID 166128108
2-[6-(Azetidin-3-yl)thieno[3,2-c]pyridazin-3-yl]phenol
CID 166128149
(3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol
CID 166128150
2-(6-Piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)phenol
CID 166128202
2-[6-(2-Azaspiro[3.3]heptan-6-yl)thieno[2,3-c]pyridazin-3-yl]phenol
CID 170350008
2-[6-[(3S)-pyrrolidin-3-yl]thieno[2,3-c]pyridazin-3-yl]phenol
CID 170350056
3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile
CID 170581689
2-[6-[(3R)-pyrrolidin-3-yl]thieno[2,3-c]pyridazin-3-yl]phenol
CID 170581767
methane;(3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol
CID 170581976
(3Z)-3-(6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol
CID 170581979

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol?
The IUPAC name of (3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol (CID 166128114) is (3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol?
The canonical SMILES for (3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol is C=C/C=C(\C(=C)O)c1cc2cc(C3CNC3)sc2nn1.
What is the InChIKey of (3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol?
The InChIKey is KJKVWLOLRKGBLD-UUILKARUSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-3-4-12(9(2)19)13-5-10-6-14(11-7-16-8-11)20-15(10)18-17-13/h3-6,11,16,19H,1-2,7-8H2/b12-4+.
What are the key properties of (3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol?
(3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol has a molecular weight of 285.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol is sourced from PubChem (CID 166128114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).