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

C18H18BN3O2S — CID 157185276

IUPAC1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one
SMILESCB(C)Cc1nn(Cc2nc3cc(C)ccc3o2)c(=O)c2cscc12
InChIInChI=1S/C18H18BN3O2S/c1-11-4-5-16-14(6-11)20-17(24-16)8-22-18(23)13-10-25-9-12(13)15(21-22)7-19(2)3/h4-6,9-10H,7-8H2,1-3H3
InChIKeyLAICPMRZGKFZMU-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.79
Rot. Bonds4

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

1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one (PubChem CID 157185276) has the molecular formula C18H18BN3O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one
PubChem CID157185276
Molecular FormulaC18H18BN3O2S
Molecular Weight351.24 g/mol
Exact Mass351.12
IUPAC Name1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one
SMILESCB(C)Cc1nn(Cc2nc3cc(C)ccc3o2)c(=O)c2cscc12
InChIInChI=1S/C18H18BN3O2S/c1-11-4-5-16-14(6-11)20-17(24-16)8-22-18(23)13-10-25-9-12(13)15(21-22)7-19(2)3/h4-6,9-10H,7-8H2,1-3H3
InChIKeyLAICPMRZGKFZMU-UHFFFAOYSA-N
XLogP3.79
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one?
The IUPAC name of 1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one (CID 157185276) is 1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one.
What is the SMILES notation for 1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one?
The canonical SMILES for 1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one is CB(C)Cc1nn(Cc2nc3cc(C)ccc3o2)c(=O)c2cscc12.
What is the InChIKey of 1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one?
The InChIKey is LAICPMRZGKFZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BN3O2S/c1-11-4-5-16-14(6-11)20-17(24-16)8-22-18(23)13-10-25-9-12(13)15(21-22)7-19(2)3/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one?
1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one has a molecular weight of 351.24 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one is sourced from PubChem (CID 157185276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).