6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one

C27H24N2O2S — CID 50917044

IUPAC6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C#Cc3ccccc3)cc2c(OCC2CCNCC2)c1-c1cccs1
InChIInChI=1S/C27H24N2O2S/c30-27-25(24-7-4-16-32-24)26(31-18-21-12-14-28-15-13-21)22-17-20(10-11-23(22)29-27)9-8-19-5-2-1-3-6-19/h1-7,10-11,16-17,21,28H,12-15,18H2,(H,29,30)
InChIKeyIKETXOCFTXROIB-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.03
Rot. Bonds4

About 6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one

6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one (PubChem CID 50917044) has the molecular formula C27H24N2O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one
PubChem CID50917044
Molecular FormulaC27H24N2O2S
Molecular Weight440.57 g/mol
Exact Mass440.16
IUPAC Name6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C#Cc3ccccc3)cc2c(OCC2CCNCC2)c1-c1cccs1
InChIInChI=1S/C27H24N2O2S/c30-27-25(24-7-4-16-32-24)26(31-18-21-12-14-28-15-13-21)22-17-20(10-11-23(22)29-27)9-8-19-5-2-1-3-6-19/h1-7,10-11,16-17,21,28H,12-15,18H2,(H,29,30)
InChIKeyIKETXOCFTXROIB-UHFFFAOYSA-N
XLogP5.03
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
The IUPAC name of 6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one (CID 50917044) is 6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one.
What is the SMILES notation for 6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
The canonical SMILES for 6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one is O=c1[nH]c2ccc(C#Cc3ccccc3)cc2c(OCC2CCNCC2)c1-c1cccs1.
What is the InChIKey of 6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
The InChIKey is IKETXOCFTXROIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2S/c30-27-25(24-7-4-16-32-24)26(31-18-21-12-14-28-15-13-21)22-17-20(10-11-23(22)29-27)9-8-19-5-2-1-3-6-19/h1-7,10-11,16-17,21,28H,12-15,18H2,(H,29,30).
What are the key properties of 6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one has a molecular weight of 440.57 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethynyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one is sourced from PubChem (CID 50917044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).