6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one

C17H18N2O2S — CID 172908545

IUPAC6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one
SMILESCSc1ccccc1CC(=O)N1CCc2[nH]ccc(=O)c2C1
InChIInChI=1S/C17H18N2O2S/c1-22-16-5-3-2-4-12(16)10-17(21)19-9-7-14-13(11-19)15(20)6-8-18-14/h2-6,8H,7,9-11H2,1H3,(H,18,20)
InChIKeyDYNBLKMWIHEGPC-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.22
Rot. Bonds3

About 6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one

6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one (PubChem CID 172908545) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one
PubChem CID172908545
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one
SMILESCSc1ccccc1CC(=O)N1CCc2[nH]ccc(=O)c2C1
InChIInChI=1S/C17H18N2O2S/c1-22-16-5-3-2-4-12(16)10-17(21)19-9-7-14-13(11-19)15(20)6-8-18-14/h2-6,8H,7,9-11H2,1H3,(H,18,20)
InChIKeyDYNBLKMWIHEGPC-UHFFFAOYSA-N
XLogP2.22
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one?
The IUPAC name of 6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one (CID 172908545) is 6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one.
What is the SMILES notation for 6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one?
The canonical SMILES for 6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one is CSc1ccccc1CC(=O)N1CCc2[nH]ccc(=O)c2C1.
What is the InChIKey of 6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one?
The InChIKey is DYNBLKMWIHEGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-22-16-5-3-2-4-12(16)10-17(21)19-9-7-14-13(11-19)15(20)6-8-18-14/h2-6,8H,7,9-11H2,1H3,(H,18,20).
What are the key properties of 6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one?
6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one has a molecular weight of 314.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylsulfanylphenyl)acetyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-4-one is sourced from PubChem (CID 172908545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).