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

C13H13BClN3S — CID 166128175

IUPAC4-(3-chloro-5-methylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile
SMILESCc1c(C2CCB(C#N)CC2)sc2nnc(Cl)cc12
InChIInChI=1S/C13H13BClN3S/c1-8-10-6-11(15)17-18-13(10)19-12(8)9-2-4-14(7-16)5-3-9/h6,9H,2-5H2,1H3
InChIKeyPJPKSFQQPOPVCA-UHFFFAOYSA-N
MW289.60 g/mol
LogP4.09
Rot. Bonds1

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

4-(3-chloro-5-methylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile (PubChem CID 166128175) has the molecular formula C13H13BClN3S and a molecular weight of 289.60 g/mol. Its IUPAC name is 4-(3-chloro-5-methylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-5-methylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile
PubChem CID166128175
Molecular FormulaC13H13BClN3S
Molecular Weight289.60 g/mol
Exact Mass289.06
IUPAC Name4-(3-chloro-5-methylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile
SMILESCc1c(C2CCB(C#N)CC2)sc2nnc(Cl)cc12
InChIInChI=1S/C13H13BClN3S/c1-8-10-6-11(15)17-18-13(10)19-12(8)9-2-4-14(7-16)5-3-9/h6,9H,2-5H2,1H3
InChIKeyPJPKSFQQPOPVCA-UHFFFAOYSA-N
XLogP4.09
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-6-propan-2-ylthieno[2,3-c]pyridazin-5-amine
CID 123586516
2-(3-Chlorothieno[2,3-c]pyridazin-6-yl)ethanamine
CID 166128008
12-Chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene
CID 166128099
3-(3-Chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile
CID 166128115
12-Chloro-4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene
CID 166128201
3,6-Dichloro-5-cyclopropylthieno[2,3-c]pyridazine
CID 170349987
3-Chloro-5-methylthieno[2,3-c]pyridazin-6-amine
CID 170350002
3-Chloro-5-cyclopropylthieno[2,3-c]pyridazin-6-amine
CID 170350052
6-Bromo-3-chloro-5-methylthieno[2,3-c]pyridazine
CID 170350097
3,6-Dichloro-5-methylthieno[2,3-c]pyridazine
CID 170350232
6-Chloro-3,5-dimethylthieno[2,3-c]pyridazine
CID 170581705
4-(3,5-Dimethylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile
CID 170581885

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-methylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile?
The IUPAC name of 4-(3-chloro-5-methylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile (CID 166128175) is 4-(3-chloro-5-methylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile.
What is the SMILES notation for 4-(3-chloro-5-methylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile?
The canonical SMILES for 4-(3-chloro-5-methylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile is Cc1c(C2CCB(C#N)CC2)sc2nnc(Cl)cc12.
What is the InChIKey of 4-(3-chloro-5-methylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile?
The InChIKey is PJPKSFQQPOPVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BClN3S/c1-8-10-6-11(15)17-18-13(10)19-12(8)9-2-4-14(7-16)5-3-9/h6,9H,2-5H2,1H3.
What are the key properties of 4-(3-chloro-5-methylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile?
4-(3-chloro-5-methylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile has a molecular weight of 289.60 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-methylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile is sourced from PubChem (CID 166128175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).