4-thiophen-2-yl-2H-phthalazin-1-one

C12H8N2OS — CID 686557

IUPAC4-thiophen-2-yl-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2cccs2)c2ccccc12
InChIInChI=1S/C12H8N2OS/c15-12-9-5-2-1-4-8(9)11(13-14-12)10-6-3-7-16-10/h1-7H,(H,14,15)
InChIKeyWFVUDUWXXLCTTM-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.65
Rot. Bonds1

About 4-thiophen-2-yl-2H-phthalazin-1-one

4-thiophen-2-yl-2H-phthalazin-1-one (PubChem CID 686557) has the molecular formula C12H8N2OS and a molecular weight of 228.28 g/mol. Its IUPAC name is 4-thiophen-2-yl-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-thiophen-2-yl-2H-phthalazin-1-one
PubChem CID686557
Molecular FormulaC12H8N2OS
Molecular Weight228.28 g/mol
Exact Mass228.04
IUPAC Name4-thiophen-2-yl-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2cccs2)c2ccccc12
InChIInChI=1S/C12H8N2OS/c15-12-9-5-2-1-4-8(9)11(13-14-12)10-6-3-7-16-10/h1-7H,(H,14,15)
InChIKeyWFVUDUWXXLCTTM-UHFFFAOYSA-N
XLogP2.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-yl-2H-phthalazin-1-one?
The IUPAC name of 4-thiophen-2-yl-2H-phthalazin-1-one (CID 686557) is 4-thiophen-2-yl-2H-phthalazin-1-one.
What is the SMILES notation for 4-thiophen-2-yl-2H-phthalazin-1-one?
The canonical SMILES for 4-thiophen-2-yl-2H-phthalazin-1-one is O=c1[nH]nc(-c2cccs2)c2ccccc12.
What is the InChIKey of 4-thiophen-2-yl-2H-phthalazin-1-one?
The InChIKey is WFVUDUWXXLCTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2OS/c15-12-9-5-2-1-4-8(9)11(13-14-12)10-6-3-7-16-10/h1-7H,(H,14,15).
What are the key properties of 4-thiophen-2-yl-2H-phthalazin-1-one?
4-thiophen-2-yl-2H-phthalazin-1-one has a molecular weight of 228.28 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-2H-phthalazin-1-one is sourced from PubChem (CID 686557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).