3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile

C16H12BN3OS — CID 166128111

IUPAC3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile
SMILESN#CB1CC(c2cc3cc(-c4ccccc4O)nnc3s2)C1
InChIInChI=1S/C16H12BN3OS/c18-9-17-7-11(8-17)15-6-10-5-13(19-20-16(10)22-15)12-3-1-2-4-14(12)21/h1-6,11,21H,7-8H2
InChIKeyLNVWUAAQPFDSJB-UHFFFAOYSA-N
MW305.17 g/mol
LogP3.72
Rot. Bonds2

About 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile

3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile (PubChem CID 166128111) has the molecular formula C16H12BN3OS and a molecular weight of 305.17 g/mol. Its IUPAC name is 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile
PubChem CID166128111
Molecular FormulaC16H12BN3OS
Molecular Weight305.17 g/mol
Exact Mass305.08
IUPAC Name3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile
SMILESN#CB1CC(c2cc3cc(-c4ccccc4O)nnc3s2)C1
InChIInChI=1S/C16H12BN3OS/c18-9-17-7-11(8-17)15-6-10-5-13(19-20-16(10)22-15)12-3-1-2-4-14(12)21/h1-6,11,21H,7-8H2
InChIKeyLNVWUAAQPFDSJB-UHFFFAOYSA-N
XLogP3.72
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-Hydroxy-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonitrile
CID 100945026
3,4-Diphenylthieno[2,3-c]pyridazin-5-ol
CID 6401461
2-{4-Chlorothieno[2,3-d]pyridazin-7-yl}phenol
CID 142487413
CID 166127899
CID 166127899
CID 166127909
CID 166127909
2-[(6R)-6-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-3-yl]phenol
CID 166127910
Tert-butyl 2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetate
CID 166127913
CID 166127930
CID 166127930
Tert-butyl 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate
CID 166127940
2-(8-Thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol
CID 166127952
CID 166127969
CID 166127969
2-(5,6,7,8-Tetrahydro-[1]benzothiolo[2,3-c]pyridazin-3-yl)phenol
CID 166127984

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile?
The IUPAC name of 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile (CID 166128111) is 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile.
What is the SMILES notation for 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile?
The canonical SMILES for 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile is N#CB1CC(c2cc3cc(-c4ccccc4O)nnc3s2)C1.
What is the InChIKey of 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile?
The InChIKey is LNVWUAAQPFDSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BN3OS/c18-9-17-7-11(8-17)15-6-10-5-13(19-20-16(10)22-15)12-3-1-2-4-14(12)21/h1-6,11,21H,7-8H2.
What are the key properties of 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile?
3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile has a molecular weight of 305.17 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile is sourced from PubChem (CID 166128111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).