1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone

C21H15NOS — CID 86102332

IUPAC1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cc(-c3ccsc3)c3ccccc3n2)cc1
InChIInChI=1S/C21H15NOS/c1-14(23)15-6-8-16(9-7-15)21-12-19(17-10-11-24-13-17)18-4-2-3-5-20(18)22-21/h2-13H,1H3
InChIKeyIXRWNIAXVHHYKH-UHFFFAOYSA-N
MW329.42 g/mol
LogP5.83
Rot. Bonds3

About 1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone

1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone (PubChem CID 86102332) has the molecular formula C21H15NOS and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone
PubChem CID86102332
Molecular FormulaC21H15NOS
Molecular Weight329.42 g/mol
Exact Mass329.09
IUPAC Name1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cc(-c3ccsc3)c3ccccc3n2)cc1
InChIInChI=1S/C21H15NOS/c1-14(23)15-6-8-16(9-7-15)21-12-19(17-10-11-24-13-17)18-4-2-3-5-20(18)22-21/h2-13H,1H3
InChIKeyIXRWNIAXVHHYKH-UHFFFAOYSA-N
XLogP5.83
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.42
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone (CID 86102332) is 1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone is CC(=O)c1ccc(-c2cc(-c3ccsc3)c3ccccc3n2)cc1.
What is the InChIKey of 1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone?
The InChIKey is IXRWNIAXVHHYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NOS/c1-14(23)15-6-8-16(9-7-15)21-12-19(17-10-11-24-13-17)18-4-2-3-5-20(18)22-21/h2-13H,1H3.
What are the key properties of 1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone?
1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone has a molecular weight of 329.42 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-thiophen-3-ylquinolin-2-yl)phenyl]ethanone is sourced from PubChem (CID 86102332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).