5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid

C24H30N2O6S — CID 155011470

About 5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid

5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid (PubChem CID 155011470) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is 5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
• PubChem CID: 155011470
• Molecular Formula: C24H30N2O6S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.18
• IUPAC Name: 5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
• SMILES: CCc1cc2c(cn1)N(S(=O)(=O)c1ccc(OCC3CCOCC3)c(C(=O)O)c1)[C@@H](C)CC2
• InChI: InChI=1S/C24H30N2O6S/c1-3-19-12-18-5-4-16(2)26(22(18)14-25-19)33(29,30)20-6-7-23(21(13-20)24(27)28)32-15-17-8-10-31-11-9-17/h6-7,12-14,16-17H,3-5,8-11,15H2,1-2H3,(H,27,28)/t16-/m0/s1
• InChIKey: DKQBUUXCUOQJKZ-INIZCTEOSA-N
• XLogP: 3.68
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid?

The IUPAC name of 5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid (CID 155011470) is 5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid.

What is the SMILES notation for 5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid?

The canonical SMILES for 5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid is CCc1cc2c(cn1)N(S(=O)(=O)c1ccc(OCC3CCOCC3)c(C(=O)O)c1)[C@@H](C)CC2.

What is the InChIKey of 5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid?

The InChIKey is DKQBUUXCUOQJKZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-3-19-12-18-5-4-16(2)26(22(18)14-25-19)33(29,30)20-6-7-23(21(13-20)24(27)28)32-15-17-8-10-31-11-9-17/h6-7,12-14,16-17H,3-5,8-11,15H2,1-2H3,(H,27,28)/t16-/m0/s1.

What are the key properties of 5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid?

5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid has a molecular weight of 474.58 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 155011470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).