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

C16H12BN3OS — CID 166128158

IUPAC3-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]boretane-1-carbonitrile
SMILESN#CB1CC(c2cc3nnc(-c4ccccc4O)cc3s2)C1
InChIInChI=1S/C16H12BN3OS/c18-9-17-7-10(8-17)15-6-13-16(22-15)5-12(19-20-13)11-3-1-2-4-14(11)21/h1-6,10,21H,7-8H2
InChIKeyADTHNTWOKIZMQJ-UHFFFAOYSA-N
MW305.17 g/mol
LogP3.72
Rot. Bonds2

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

3-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]boretane-1-carbonitrile (PubChem CID 166128158) has the molecular formula C16H12BN3OS and a molecular weight of 305.17 g/mol. Its IUPAC name is 3-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]boretane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]boretane-1-carbonitrile
PubChem CID166128158
Molecular FormulaC16H12BN3OS
Molecular Weight305.17 g/mol
Exact Mass305.08
IUPAC Name3-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]boretane-1-carbonitrile
SMILESN#CB1CC(c2cc3nnc(-c4ccccc4O)cc3s2)C1
InChIInChI=1S/C16H12BN3OS/c18-9-17-7-10(8-17)15-6-13-16(22-15)5-12(19-20-13)11-3-1-2-4-14(11)21/h1-6,10,21H,7-8H2
InChIKeyADTHNTWOKIZMQJ-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

2-{4-Chlorothieno[2,3-d]pyridazin-7-yl}phenol
CID 142487413
CID 166127899
CID 166127899
CID 166127909
CID 166127909
CID 166127930
CID 166127930
CID 166127969
CID 166127969
2-(5,6,7,8-Tetrahydro-[1]benzothiolo[2,3-c]pyridazin-3-yl)phenol
CID 166127984
CID 166128030
CID 166128030
2-[5-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-c]pyridazin-3-yl]phenol
CID 166128032
2-[6-(Azetidin-3-yl)thieno[2,3-c]pyridazin-3-yl]phenol
CID 166128071
Tert-butyl 3-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]azetidine-1-carboxylate
CID 166128094
3-[3-(2-Hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile
CID 166128111
2-[6-(Azetidin-3-yl)thieno[3,2-c]pyridazin-3-yl]phenol
CID 166128149

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]boretane-1-carbonitrile?
The IUPAC name of 3-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]boretane-1-carbonitrile (CID 166128158) is 3-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]boretane-1-carbonitrile.
What is the SMILES notation for 3-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]boretane-1-carbonitrile?
The canonical SMILES for 3-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]boretane-1-carbonitrile is N#CB1CC(c2cc3nnc(-c4ccccc4O)cc3s2)C1.
What is the InChIKey of 3-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]boretane-1-carbonitrile?
The InChIKey is ADTHNTWOKIZMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BN3OS/c18-9-17-7-10(8-17)15-6-13-16(22-15)5-12(19-20-13)11-3-1-2-4-14(11)21/h1-6,10,21H,7-8H2.
What are the key properties of 3-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]boretane-1-carbonitrile?
3-[3-(2-hydroxyphenyl)thieno[3,2-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[3,2-c]pyridazin-6-yl]boretane-1-carbonitrile is sourced from PubChem (CID 166128158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).