4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile

C20H22BN3OS — CID 170581697

IUPAC4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile
SMILESC=C/C=C(C(\O)=C/C)/c1cc2c(C)c(C3CCB(C#N)CC3)sc2nn1
InChIInChI=1S/C20H22BN3OS/c1-4-6-15(18(25)5-2)17-11-16-13(3)19(26-20(16)24-23-17)14-7-9-21(12-22)10-8-14/h4-6,11,14,25H,1,7-10H2,2-3H3/b15-6-,18-5+
InChIKeyWNKUJBWBYNSYHP-IVAJKEIBSA-N
MW363.30 g/mol
LogP5.47
Rot. Bonds4

About 4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile

4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile (PubChem CID 170581697) has the molecular formula C20H22BN3OS and a molecular weight of 363.30 g/mol. Its IUPAC name is 4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile.

Molecular Properties

Compound Name4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile
PubChem CID170581697
Molecular FormulaC20H22BN3OS
Molecular Weight363.30 g/mol
Exact Mass363.16
IUPAC Name4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile
SMILESC=C/C=C(C(\O)=C/C)/c1cc2c(C)c(C3CCB(C#N)CC3)sc2nn1
InChIInChI=1S/C20H22BN3OS/c1-4-6-15(18(25)5-2)17-11-16-13(3)19(26-20(16)24-23-17)14-7-9-21(12-22)10-8-14/h4-6,11,14,25H,1,7-10H2,2-3H3/b15-6-,18-5+
InChIKeyWNKUJBWBYNSYHP-IVAJKEIBSA-N
XLogP5.47
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.30
LogP ≤ 55.47
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'}

Analyze 4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile with MolForge

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Related Compounds

CID 166127899
CID 166127899
2-(5,6,7,8-Tetrahydro-[1]benzothiolo[2,3-c]pyridazin-3-yl)phenol
CID 166127984
2-[5-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-c]pyridazin-3-yl]phenol
CID 166128032
3-[3-(2-Hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile
CID 166128111
(3Z)-3-(5-methyl-6-piperidin-4-ylthieno[2,3-c]pyridazin-3-yl)hexa-1,3,5-trien-2-ol
CID 166128150
4-[3-(2-Hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile
CID 166128177
3-[3-[(3Z)-2-hydroxyhexa-1,3,5-trien-3-yl]thieno[2,3-c]pyridazin-6-yl]boretane-1-carbonitrile
CID 170581689
4-(3,5-Dimethylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile
CID 170581885
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
2-(1-Benzothiophen-3-yl)-1-(3,6-dimethylpyridazin-4-yl)ethanol
CID 105083267
2-(1-Benzothiophen-3-yl)-1-(3-ethyl-6-methylpyridazin-4-yl)ethanol
CID 105083291

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile?
The IUPAC name of 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) is 4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile.
What is the SMILES notation for 4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile?
The canonical SMILES for 4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile is C=C/C=C(C(\O)=C/C)/c1cc2c(C)c(C3CCB(C#N)CC3)sc2nn1.
What is the InChIKey of 4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile?
The InChIKey is WNKUJBWBYNSYHP-IVAJKEIBSA-N. The full InChI is InChI=1S/C20H22BN3OS/c1-4-6-15(18(25)5-2)17-11-16-13(3)19(26-20(16)24-23-17)14-7-9-21(12-22)10-8-14/h4-6,11,14,25H,1,7-10H2,2-3H3/b15-6-,18-5+.
What are the key properties of 4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile?
4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile has a molecular weight of 363.30 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]-5-methylthieno[2,3-c]pyridazin-6-yl]borinane-1-carbonitrile is sourced from PubChem (CID 170581697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).