6-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one

C17H16N2OS — CID 54582601

IUPAC6-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCC(C)N1CCc2nc(C#Cc3cccs3)ccc2C1=O
InChIInChI=1S/C17H16N2OS/c1-12(2)19-10-9-16-15(17(19)20)8-6-13(18-16)5-7-14-4-3-11-21-14/h3-4,6,8,11-12H,9-10H2,1-2H3
InChIKeyRFXRCZZBJCMZPO-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.95
Rot. Bonds1

About 6-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one

6-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one (PubChem CID 54582601) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 6-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name6-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one
PubChem CID54582601
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name6-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCC(C)N1CCc2nc(C#Cc3cccs3)ccc2C1=O
InChIInChI=1S/C17H16N2OS/c1-12(2)19-10-9-16-15(17(19)20)8-6-13(18-16)5-7-14-4-3-11-21-14/h3-4,6,8,11-12H,9-10H2,1-2H3
InChIKeyRFXRCZZBJCMZPO-UHFFFAOYSA-N
XLogP2.95
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one?
The IUPAC name of 6-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one (CID 54582601) is 6-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one.
What is the SMILES notation for 6-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one?
The canonical SMILES for 6-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one is CC(C)N1CCc2nc(C#Cc3cccs3)ccc2C1=O.
What is the InChIKey of 6-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one?
The InChIKey is RFXRCZZBJCMZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-12(2)19-10-9-16-15(17(19)20)8-6-13(18-16)5-7-14-4-3-11-21-14/h3-4,6,8,11-12H,9-10H2,1-2H3.
What are the key properties of 6-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one?
6-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one has a molecular weight of 296.39 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one is sourced from PubChem (CID 54582601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).