2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde

C14H8ClFN2O2S — CID 154954771

IUPAC2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde
SMILESO=CCn1ncc2scc(-c3ccc(F)c(Cl)c3)c2c1=O
InChIInChI=1S/C14H8ClFN2O2S/c15-10-5-8(1-2-11(10)16)9-7-21-12-6-17-18(3-4-19)14(20)13(9)12/h1-2,4-7H,3H2
InChIKeyVNIBEFQWVBGXRD-UHFFFAOYSA-N
MW322.75 g/mol
LogP3.12
Rot. Bonds3

About 2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde

2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde (PubChem CID 154954771) has the molecular formula C14H8ClFN2O2S and a molecular weight of 322.75 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde
PubChem CID154954771
Molecular FormulaC14H8ClFN2O2S
Molecular Weight322.75 g/mol
Exact Mass322.00
IUPAC Name2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde
SMILESO=CCn1ncc2scc(-c3ccc(F)c(Cl)c3)c2c1=O
InChIInChI=1S/C14H8ClFN2O2S/c15-10-5-8(1-2-11(10)16)9-7-21-12-6-17-18(3-4-19)14(20)13(9)12/h1-2,4-7H,3H2
InChIKeyVNIBEFQWVBGXRD-UHFFFAOYSA-N
XLogP3.12
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde?
The IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde (CID 154954771) is 2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde?
The canonical SMILES for 2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde is O=CCn1ncc2scc(-c3ccc(F)c(Cl)c3)c2c1=O.
What is the InChIKey of 2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde?
The InChIKey is VNIBEFQWVBGXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN2O2S/c15-10-5-8(1-2-11(10)16)9-7-21-12-6-17-18(3-4-19)14(20)13(9)12/h1-2,4-7H,3H2.
What are the key properties of 2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde?
2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde has a molecular weight of 322.75 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde is sourced from PubChem (CID 154954771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).