[2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

C23H17NO3S — CID 1218251

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIInChI=1S/C23H17NO3S/c1-15-8-10-16(11-9-15)21(25)14-27-23(26)18-13-20(22-7-4-12-28-22)24-19-6-3-2-5-17(18)19/h2-13H,14H2,1H3
InChIKeyOPWHNYOCIWQPSU-UHFFFAOYSA-N
MW387.46 g/mol
LogP5.31
Rot. Bonds5

About [2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 1218251) has the molecular formula C23H17NO3S and a molecular weight of 387.46 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID1218251
Molecular FormulaC23H17NO3S
Molecular Weight387.46 g/mol
Exact Mass387.09
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIInChI=1S/C23H17NO3S/c1-15-8-10-16(11-9-15)21(25)14-27-23(26)18-13-20(22-7-4-12-28-22)24-19-6-3-2-5-17(18)19/h2-13H,14H2,1H3
InChIKeyOPWHNYOCIWQPSU-UHFFFAOYSA-N
XLogP5.31
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 1218251) is [2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is OPWHNYOCIWQPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3S/c1-15-8-10-16(11-9-15)21(25)14-27-23(26)18-13-20(22-7-4-12-28-22)24-19-6-3-2-5-17(18)19/h2-13H,14H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 1218251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).