5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde

C9H5ClN2OS — CID 59857089

IUPAC5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C9H5ClN2OS/c10-9-11-4-3-7(12-9)8-2-1-6(5-13)14-8/h1-5H
InChIKeyKWRHCCOPYSFEOU-UHFFFAOYSA-N
MW224.67 g/mol
LogP2.67
Rot. Bonds2

About 5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde

5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde (PubChem CID 59857089) has the molecular formula C9H5ClN2OS and a molecular weight of 224.67 g/mol. Its IUPAC name is 5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde
PubChem CID59857089
Molecular FormulaC9H5ClN2OS
Molecular Weight224.67 g/mol
Exact Mass223.98
IUPAC Name5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C9H5ClN2OS/c10-9-11-4-3-7(12-9)8-2-1-6(5-13)14-8/h1-5H
InChIKeyKWRHCCOPYSFEOU-UHFFFAOYSA-N
XLogP2.67
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.67
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde (CID 59857089) is 5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde is O=Cc1ccc(-c2ccnc(Cl)n2)s1.
What is the InChIKey of 5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde?
The InChIKey is KWRHCCOPYSFEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2OS/c10-9-11-4-3-7(12-9)8-2-1-6(5-13)14-8/h1-5H.
What are the key properties of 5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde?
5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde has a molecular weight of 224.67 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloropyrimidin-4-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 59857089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).