1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione

C16H12N2O2S — CID 90363766

IUPAC1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccnn1)c1ccc2sccc2c1
InChIInChI=1S/C16H12N2O2S/c19-14(4-5-15(20)13-2-1-8-17-18-13)11-3-6-16-12(10-11)7-9-21-16/h1-3,6-10H,4-5H2
InChIKeyZYMNJIVIEBNJNW-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.54
Rot. Bonds5

About 1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione

1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione (PubChem CID 90363766) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
PubChem CID90363766
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccnn1)c1ccc2sccc2c1
InChIInChI=1S/C16H12N2O2S/c19-14(4-5-15(20)13-2-1-8-17-18-13)11-3-6-16-12(10-11)7-9-21-16/h1-3,6-10H,4-5H2
InChIKeyZYMNJIVIEBNJNW-UHFFFAOYSA-N
XLogP3.54
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione?
The IUPAC name of 1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione (CID 90363766) is 1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione is O=C(CCC(=O)c1cccnn1)c1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione?
The InChIKey is ZYMNJIVIEBNJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-14(4-5-15(20)13-2-1-8-17-18-13)11-3-6-16-12(10-11)7-9-21-16/h1-3,6-10H,4-5H2.
What are the key properties of 1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione?
1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione has a molecular weight of 296.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione is sourced from PubChem (CID 90363766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).