2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one

C28H23N3O2S — CID 20790847

IUPAC2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one
SMILESCc1nc2c(cc1CCC(=O)c1ccsc1)c(=O)cc(Nc1ccccc1)n2-c1ccccc1
InChIInChI=1S/C28H23N3O2S/c1-19-20(12-13-25(32)21-14-15-34-18-21)16-24-26(33)17-27(30-22-8-4-2-5-9-22)31(28(24)29-19)23-10-6-3-7-11-23/h2-11,14-18,30H,12-13H2,1H3
InChIKeyINQAXJJDOACIJN-UHFFFAOYSA-N
MW465.58 g/mol
LogP6.31
Rot. Bonds7

About 2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one

2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one (PubChem CID 20790847) has the molecular formula C28H23N3O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one
PubChem CID20790847
Molecular FormulaC28H23N3O2S
Molecular Weight465.58 g/mol
Exact Mass465.15
IUPAC Name2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one
SMILESCc1nc2c(cc1CCC(=O)c1ccsc1)c(=O)cc(Nc1ccccc1)n2-c1ccccc1
InChIInChI=1S/C28H23N3O2S/c1-19-20(12-13-25(32)21-14-15-34-18-21)16-24-26(33)17-27(30-22-8-4-2-5-9-22)31(28(24)29-19)23-10-6-3-7-11-23/h2-11,14-18,30H,12-13H2,1H3
InChIKeyINQAXJJDOACIJN-UHFFFAOYSA-N
XLogP6.31
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one?
The IUPAC name of 2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one (CID 20790847) is 2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one?
The canonical SMILES for 2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one is Cc1nc2c(cc1CCC(=O)c1ccsc1)c(=O)cc(Nc1ccccc1)n2-c1ccccc1.
What is the InChIKey of 2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one?
The InChIKey is INQAXJJDOACIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S/c1-19-20(12-13-25(32)21-14-15-34-18-21)16-24-26(33)17-27(30-22-8-4-2-5-9-22)31(28(24)29-19)23-10-6-3-7-11-23/h2-11,14-18,30H,12-13H2,1H3.
What are the key properties of 2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one?
2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one has a molecular weight of 465.58 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-7-methyl-6-(3-oxo-3-thiophen-3-ylpropyl)-1-phenyl-1,8-naphthyridin-4-one is sourced from PubChem (CID 20790847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).