1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one

C19H19BN2OS2 — CID 158031303

IUPAC1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one
SMILESCB(C)Cc1nn(Cc2cc3cc(C)ccc3s2)c(=O)c2cscc12
InChIInChI=1S/C19H19BN2OS2/c1-12-4-5-18-13(6-12)7-14(25-18)9-22-19(23)16-11-24-10-15(16)17(21-22)8-20(2)3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyFHEYLHRLNJLAIB-UHFFFAOYSA-N
MW366.32 g/mol
LogP4.87
Rot. Bonds4

About 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one

1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one (PubChem CID 158031303) has the molecular formula C19H19BN2OS2 and a molecular weight of 366.32 g/mol. Its IUPAC name is 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one
PubChem CID158031303
Molecular FormulaC19H19BN2OS2
Molecular Weight366.32 g/mol
Exact Mass366.10
IUPAC Name1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one
SMILESCB(C)Cc1nn(Cc2cc3cc(C)ccc3s2)c(=O)c2cscc12
InChIInChI=1S/C19H19BN2OS2/c1-12-4-5-18-13(6-12)7-14(25-18)9-22-19(23)16-11-24-10-15(16)17(21-22)8-20(2)3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyFHEYLHRLNJLAIB-UHFFFAOYSA-N
XLogP4.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one?
The IUPAC name of 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one (CID 158031303) is 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one.
What is the SMILES notation for 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one?
The canonical SMILES for 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one is CB(C)Cc1nn(Cc2cc3cc(C)ccc3s2)c(=O)c2cscc12.
What is the InChIKey of 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one?
The InChIKey is FHEYLHRLNJLAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BN2OS2/c1-12-4-5-18-13(6-12)7-14(25-18)9-22-19(23)16-11-24-10-15(16)17(21-22)8-20(2)3/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one?
1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one has a molecular weight of 366.32 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one is sourced from PubChem (CID 158031303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).