4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile

C19H18BN3OS — CID 166128177

IUPAC4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile
SMILESCc1c(C2CCB(C#N)CC2)sc2nnc(-c3ccccc3O)cc12
InChIInChI=1S/C19H18BN3OS/c1-12-15-10-16(14-4-2-3-5-17(14)24)22-23-19(15)25-18(12)13-6-8-20(11-21)9-7-13/h2-5,10,13,24H,6-9H2,1H3
InChIKeyBXVUGEISNWBNBF-UHFFFAOYSA-N
MW347.25 g/mol
LogP4.81
Rot. Bonds2

About 4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile

4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile (PubChem CID 166128177) has the molecular formula C19H18BN3OS and a molecular weight of 347.25 g/mol. Its IUPAC name is 4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile.

Molecular Properties

Compound Name4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile
PubChem CID166128177
Molecular FormulaC19H18BN3OS
Molecular Weight347.25 g/mol
Exact Mass347.13
IUPAC Name4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile
SMILESCc1c(C2CCB(C#N)CC2)sc2nnc(-c3ccccc3O)cc12
InChIInChI=1S/C19H18BN3OS/c1-12-15-10-16(14-4-2-3-5-17(14)24)22-23-19(15)25-18(12)13-6-8-20(11-21)9-7-13/h2-5,10,13,24H,6-9H2,1H3
InChIKeyBXVUGEISNWBNBF-UHFFFAOYSA-N
XLogP4.81
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 54.81
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
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
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
(6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid
CID 166127994
CID 166128030
CID 166128030

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile?
The IUPAC name of 4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile (CID 166128177) is 4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile.
What is the SMILES notation for 4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile?
The canonical SMILES for 4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile is Cc1c(C2CCB(C#N)CC2)sc2nnc(-c3ccccc3O)cc12.
What is the InChIKey of 4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile?
The InChIKey is BXVUGEISNWBNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BN3OS/c1-12-15-10-16(14-4-2-3-5-17(14)24)22-23-19(15)25-18(12)13-6-8-20(11-21)9-7-13/h2-5,10,13,24H,6-9H2,1H3.
What are the key properties of 4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile?
4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile has a molecular weight of 347.25 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile is sourced from PubChem (CID 166128177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).