2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide

C18H17N3O3S — CID 6414072

IUPAC2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide
SMILESCOc1ccc2cnnc(SCC(=O)Nc3ccccc3)c2c1OC
InChIInChI=1S/C18H17N3O3S/c1-23-14-9-8-12-10-19-21-18(16(12)17(14)24-2)25-11-15(22)20-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeyLLLWLBRNZOMFAT-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.38
Rot. Bonds6

About 2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide

2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide (PubChem CID 6414072) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide
PubChem CID6414072
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide
SMILESCOc1ccc2cnnc(SCC(=O)Nc3ccccc3)c2c1OC
InChIInChI=1S/C18H17N3O3S/c1-23-14-9-8-12-10-19-21-18(16(12)17(14)24-2)25-11-15(22)20-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeyLLLWLBRNZOMFAT-UHFFFAOYSA-N
XLogP3.38
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide?
The IUPAC name of 2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide (CID 6414072) is 2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide is COc1ccc2cnnc(SCC(=O)Nc3ccccc3)c2c1OC.
What is the InChIKey of 2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide?
The InChIKey is LLLWLBRNZOMFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-23-14-9-8-12-10-19-21-18(16(12)17(14)24-2)25-11-15(22)20-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,22).
What are the key properties of 2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide?
2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide has a molecular weight of 355.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dimethoxyphthalazin-1-yl)sulfanyl-N-phenylacetamide is sourced from PubChem (CID 6414072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).