1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine

C20H16N2OS — CID 6401104

IUPAC1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine
SMILESCc1ccc(Oc2nnc(-c3cccs3)c3ccccc23)cc1C
InChIInChI=1S/C20H16N2OS/c1-13-9-10-15(12-14(13)2)23-20-17-7-4-3-6-16(17)19(21-22-20)18-8-5-11-24-18/h3-12H,1-2H3
InChIKeyYWFWZQOEQINLDN-UHFFFAOYSA-N
MW332.43 g/mol
LogP5.77
Rot. Bonds3

About 1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine

1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine (PubChem CID 6401104) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine.

Molecular Properties

Compound Name1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine
PubChem CID6401104
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC Name1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine
SMILESCc1ccc(Oc2nnc(-c3cccs3)c3ccccc23)cc1C
InChIInChI=1S/C20H16N2OS/c1-13-9-10-15(12-14(13)2)23-20-17-7-4-3-6-16(17)19(21-22-20)18-8-5-11-24-18/h3-12H,1-2H3
InChIKeyYWFWZQOEQINLDN-UHFFFAOYSA-N
XLogP5.77
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine?
The IUPAC name of 1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine (CID 6401104) is 1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine.
What is the SMILES notation for 1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine?
The canonical SMILES for 1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine is Cc1ccc(Oc2nnc(-c3cccs3)c3ccccc23)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine?
The InChIKey is YWFWZQOEQINLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS/c1-13-9-10-15(12-14(13)2)23-20-17-7-4-3-6-16(17)19(21-22-20)18-8-5-11-24-18/h3-12H,1-2H3.
What are the key properties of 1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine?
1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine has a molecular weight of 332.43 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenoxy)-4-thiophen-2-ylphthalazine is sourced from PubChem (CID 6401104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).