methyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate

C18H15N3O2S — CID 45497472

IUPACmethyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(-c3ccncc3)nn2)cc1
InChIInChI=1S/C18H15N3O2S/c1-23-18(22)15-4-2-13(3-5-15)12-24-17-7-6-16(20-21-17)14-8-10-19-11-9-14/h2-11H,12H2,1H3
InChIKeyLLVCBRZMYKCTDC-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.62
Rot. Bonds5

About methyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate

methyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate (PubChem CID 45497472) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate
PubChem CID45497472
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Namemethyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(-c3ccncc3)nn2)cc1
InChIInChI=1S/C18H15N3O2S/c1-23-18(22)15-4-2-13(3-5-15)12-24-17-7-6-16(20-21-17)14-8-10-19-11-9-14/h2-11H,12H2,1H3
InChIKeyLLVCBRZMYKCTDC-UHFFFAOYSA-N
XLogP3.62
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate (CID 45497472) is methyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ccc(-c3ccncc3)nn2)cc1.
What is the InChIKey of methyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate?
The InChIKey is LLVCBRZMYKCTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-23-18(22)15-4-2-13(3-5-15)12-24-17-7-6-16(20-21-17)14-8-10-19-11-9-14/h2-11H,12H2,1H3.
What are the key properties of methyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate?
methyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate has a molecular weight of 337.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-pyridin-4-ylpyridazin-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 45497472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).