3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile

C16H14BN3OS — CID 170581689

IUPAC3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile
SMILESC=C/C=C(\C(=C)O)c1cc2cc(C3CB(C#N)C3)sc2nn1
InChIInChI=1S/C16H14BN3OS/c1-3-4-13(10(2)21)14-5-11-6-15(22-16(11)20-19-14)12-7-17(8-12)9-18/h3-6,12,21H,1-2,7-8H2/b13-4+
InChIKeyNMAORWSQCSZBAR-YIXHJXPBSA-N
MW307.19 g/mol
LogP3.99
Rot. Bonds4

About 3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile

3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile (PubChem CID 170581689) has the molecular formula C16H14BN3OS and a molecular weight of 307.19 g/mol. Its IUPAC name is 3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile
PubChem CID170581689
Molecular FormulaC16H14BN3OS
Molecular Weight307.19 g/mol
Exact Mass307.10
IUPAC Name3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile
SMILESC=C/C=C(\C(=C)O)c1cc2cc(C3CB(C#N)C3)sc2nn1
InChIInChI=1S/C16H14BN3OS/c1-3-4-13(10(2)21)14-5-11-6-15(22-16(11)20-19-14)12-7-17(8-12)9-18/h3-6,12,21H,1-2,7-8H2/b13-4+
InChIKeyNMAORWSQCSZBAR-YIXHJXPBSA-N
XLogP3.99
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-Hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile
CID 166128111
(3Z)-3-[6-(azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]hexa-1,3,5-trien-2-ol
CID 166128114
(3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol
CID 166128150
3-[3-(2-Hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]boretane-1-carbonitrile
CID 166128158
4-[3-(2-Hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile
CID 166128177
4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile
CID 170581697
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 3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile?
The IUPAC name of 3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile (CID 170581689) is 3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile.
What is the SMILES notation for 3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile?
The canonical SMILES for 3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile is C=C/C=C(\C(=C)O)c1cc2cc(C3CB(C#N)C3)sc2nn1.
What is the InChIKey of 3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile?
The InChIKey is NMAORWSQCSZBAR-YIXHJXPBSA-N. The full InChI is InChI=1S/C16H14BN3OS/c1-3-4-13(10(2)21)14-5-11-6-15(22-16(11)20-19-14)12-7-17(8-12)9-18/h3-6,12,21H,1-2,7-8H2/b13-4+.
What are the key properties of 3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile?
3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile has a molecular weight of 307.19 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile is sourced from PubChem (CID 170581689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).