methyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate

C17H14N2O2S — CID 6407675

IUPACmethyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2nncc3ccccc23)cc1
InChIInChI=1S/C17H14N2O2S/c1-21-17(20)13-8-6-12(7-9-13)11-22-16-15-5-3-2-4-14(15)10-18-19-16/h2-10H,11H2,1H3
InChIKeyQCCNEIJOODWUQD-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.71
Rot. Bonds4

About methyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate

methyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate (PubChem CID 6407675) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate
PubChem CID6407675
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Namemethyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2nncc3ccccc23)cc1
InChIInChI=1S/C17H14N2O2S/c1-21-17(20)13-8-6-12(7-9-13)11-22-16-15-5-3-2-4-14(15)10-18-19-16/h2-10H,11H2,1H3
InChIKeyQCCNEIJOODWUQD-UHFFFAOYSA-N
XLogP3.71
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate?
The IUPAC name of methyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate (CID 6407675) is methyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate is COC(=O)c1ccc(CSc2nncc3ccccc23)cc1.
What is the InChIKey of methyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate?
The InChIKey is QCCNEIJOODWUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-21-17(20)13-8-6-12(7-9-13)11-22-16-15-5-3-2-4-14(15)10-18-19-16/h2-10H,11H2,1H3.
What are the key properties of methyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate?
methyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate has a molecular weight of 310.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(phthalazin-1-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 6407675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).