phenacyl 2-thiophen-2-ylquinoline-4-carboxylate

C22H15NO3S — CID 1218250

IUPACphenacyl 2-thiophen-2-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C22H15NO3S/c24-20(15-7-2-1-3-8-15)14-26-22(25)17-13-19(21-11-6-12-27-21)23-18-10-5-4-9-16(17)18/h1-13H,14H2
InChIKeyOBUTVQPXFQUYDZ-UHFFFAOYSA-N
MW373.43 g/mol
LogP5.00
Rot. Bonds5

About phenacyl 2-thiophen-2-ylquinoline-4-carboxylate

phenacyl 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 1218250) has the molecular formula C22H15NO3S and a molecular weight of 373.43 g/mol. Its IUPAC name is phenacyl 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Namephenacyl 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID1218250
Molecular FormulaC22H15NO3S
Molecular Weight373.43 g/mol
Exact Mass373.08
IUPAC Namephenacyl 2-thiophen-2-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C22H15NO3S/c24-20(15-7-2-1-3-8-15)14-26-22(25)17-13-19(21-11-6-12-27-21)23-18-10-5-4-9-16(17)18/h1-13H,14H2
InChIKeyOBUTVQPXFQUYDZ-UHFFFAOYSA-N
XLogP5.00
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of phenacyl 2-thiophen-2-ylquinoline-4-carboxylate (CID 1218250) is phenacyl 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for phenacyl 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for phenacyl 2-thiophen-2-ylquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccccc1.
What is the InChIKey of phenacyl 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is OBUTVQPXFQUYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3S/c24-20(15-7-2-1-3-8-15)14-26-22(25)17-13-19(21-11-6-12-27-21)23-18-10-5-4-9-16(17)18/h1-13H,14H2.
What are the key properties of phenacyl 2-thiophen-2-ylquinoline-4-carboxylate?
phenacyl 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 1218250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).