[4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone

C26H24FN3O2S — CID 42750193

IUPAC[4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccs3)nc3ccc(F)cc23)CC1
InChIInChI=1S/C26H24FN3O2S/c1-2-32-24-7-4-3-6-23(24)29-11-13-30(14-12-29)26(31)20-17-22(25-8-5-15-33-25)28-21-10-9-18(27)16-19(20)21/h3-10,15-17H,2,11-14H2,1H3
InChIKeyKWOOOQMFDFJACT-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.46
Rot. Bonds5

About [4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone

[4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone (PubChem CID 42750193) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is [4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone
PubChem CID42750193
Molecular FormulaC26H24FN3O2S
Molecular Weight461.56 g/mol
Exact Mass461.16
IUPAC Name[4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccs3)nc3ccc(F)cc23)CC1
InChIInChI=1S/C26H24FN3O2S/c1-2-32-24-7-4-3-6-23(24)29-11-13-30(14-12-29)26(31)20-17-22(25-8-5-15-33-25)28-21-10-9-18(27)16-19(20)21/h3-10,15-17H,2,11-14H2,1H3
InChIKeyKWOOOQMFDFJACT-UHFFFAOYSA-N
XLogP5.46
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone?
The IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone (CID 42750193) is [4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone.
What is the SMILES notation for [4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone?
The canonical SMILES for [4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone is CCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccs3)nc3ccc(F)cc23)CC1.
What is the InChIKey of [4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone?
The InChIKey is KWOOOQMFDFJACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-2-32-24-7-4-3-6-23(24)29-11-13-30(14-12-29)26(31)20-17-22(25-8-5-15-33-25)28-21-10-9-18(27)16-19(20)21/h3-10,15-17H,2,11-14H2,1H3.
What are the key properties of [4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone?
[4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone has a molecular weight of 461.56 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxyphenyl)piperazin-1-yl]-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone is sourced from PubChem (CID 42750193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).