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

C19H19BN2OS2 — CID 157185279

IUPAC1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-3-yl)methyl]thieno[3,4-d]pyridazin-4-one
SMILESCB(C)Cc1nn(Cc2csc3ccc(C)cc23)c(=O)c2cscc12
InChIInChI=1S/C19H19BN2OS2/c1-12-4-5-18-14(6-12)13(9-25-18)8-22-19(23)16-11-24-10-15(16)17(21-22)7-20(2)3/h4-6,9-11H,7-8H2,1-3H3
InChIKeyPTAUSDSDJCBCTO-UHFFFAOYSA-N
MW366.32 g/mol
LogP4.87
Rot. Bonds4

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

1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-3-yl)methyl]thieno[3,4-d]pyridazin-4-one (PubChem CID 157185279) 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-3-yl)methyl]thieno[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-3-yl)methyl]thieno[3,4-d]pyridazin-4-one
PubChem CID157185279
Molecular FormulaC19H19BN2OS2
Molecular Weight366.32 g/mol
Exact Mass366.10
IUPAC Name1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-3-yl)methyl]thieno[3,4-d]pyridazin-4-one
SMILESCB(C)Cc1nn(Cc2csc3ccc(C)cc23)c(=O)c2cscc12
InChIInChI=1S/C19H19BN2OS2/c1-12-4-5-18-14(6-12)13(9-25-18)8-22-19(23)16-11-24-10-15(16)17(21-22)7-20(2)3/h4-6,9-11H,7-8H2,1-3H3
InChIKeyPTAUSDSDJCBCTO-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'}

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Related Compounds

Phenyl-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)methanone
CID 4322336
4-(4-Methyl-1-oxo[1]benzothieno[2,3-D]pyridazin-2(1H)-YL)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}butanamide
CID 16017195
5-Ethyl-7-thiophen-2-ylthieno[2,3-d]pyridazin-4-one
CID 145961023
(3,5-Diphenyl-3,4-dihydropyrazol-2-yl)-thiophen-2-ylmethanone
CID 2856480
N-ethyl-5-methyl-N-(thiophen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 137632282
(3,5-di(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 3440064
(3-phenyl-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)(thiophen-2-yl)methanone
CID 2953205
(5-(3-methylthiophen-2-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)(thiophen-2-yl)methanone
CID 2963419
4-Methyl-2-[1-(1-pyrrolidinylcarbonyl)propyl][1]benzothieno[2,3-D]pyridazin-1(2H)-one
CID 6623871
4-Methyl-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one
CID 6623926
4-Methyl-2-(4-oxo-4-piperidinobutyl)[1]benzothieno[2,3-D]pyridazin-1(2H)-one
CID 22514240
4-(4-Methyl-1-oxo[1]benzothieno[2,3-D]pyridazin-2(1H)-YL)-N-[2-(2-thienyl)ethyl]butanamide
CID 22514316

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-3-yl)methyl]thieno[3,4-d]pyridazin-4-one?
The IUPAC name of 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-3-yl)methyl]thieno[3,4-d]pyridazin-4-one (CID 157185279) is 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-3-yl)methyl]thieno[3,4-d]pyridazin-4-one.
What is the SMILES notation for 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-3-yl)methyl]thieno[3,4-d]pyridazin-4-one?
The canonical SMILES for 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-3-yl)methyl]thieno[3,4-d]pyridazin-4-one is CB(C)Cc1nn(Cc2csc3ccc(C)cc23)c(=O)c2cscc12.
What is the InChIKey of 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-3-yl)methyl]thieno[3,4-d]pyridazin-4-one?
The InChIKey is PTAUSDSDJCBCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BN2OS2/c1-12-4-5-18-14(6-12)13(9-25-18)8-22-19(23)16-11-24-10-15(16)17(21-22)7-20(2)3/h4-6,9-11H,7-8H2,1-3H3.
What are the key properties of 1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-3-yl)methyl]thieno[3,4-d]pyridazin-4-one?
1-(dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-3-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-3-yl)methyl]thieno[3,4-d]pyridazin-4-one is sourced from PubChem (CID 157185279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).