3-(1-benzothiophen-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoic acid

C25H28N2O2S — CID 154222557

About 3-(1-benzothiophen-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoic acid

3-(1-benzothiophen-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoic acid (PubChem CID 154222557) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoic acid.

Molecular Properties

• Compound Name: 3-(1-benzothiophen-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoic acid
• PubChem CID: 154222557
• Molecular Formula: C25H28N2O2S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.19
• IUPAC Name: 3-(1-benzothiophen-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoic acid
• SMILES: O=C(O)C=C(CCCCCCc1ccc2c(n1)NCCC2)c1cc2ccccc2s1
• InChI: InChI=1S/C25H28N2O2S/c28-24(29)17-20(23-16-19-9-5-6-12-22(19)30-23)8-3-1-2-4-11-21-14-13-18-10-7-15-26-25(18)27-21/h5-6,9,12-14,16-17H,1-4,7-8,10-11,15H2,(H,26,27)(H,28,29)
• InChIKey: OWWXGLPWVYZQJQ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoic acid?

The IUPAC name of 3-(1-benzothiophen-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoic acid (CID 154222557) is 3-(1-benzothiophen-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoic acid.

What is the SMILES notation for 3-(1-benzothiophen-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoic acid?

The canonical SMILES for 3-(1-benzothiophen-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoic acid is O=C(O)C=C(CCCCCCc1ccc2c(n1)NCCC2)c1cc2ccccc2s1.

What is the InChIKey of 3-(1-benzothiophen-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoic acid?

The InChIKey is OWWXGLPWVYZQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c28-24(29)17-20(23-16-19-9-5-6-12-22(19)30-23)8-3-1-2-4-11-21-14-13-18-10-7-15-26-25(18)27-21/h5-6,9,12-14,16-17H,1-4,7-8,10-11,15H2,(H,26,27)(H,28,29).

What are the key properties of 3-(1-benzothiophen-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoic acid?

3-(1-benzothiophen-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoic acid has a molecular weight of 420.58 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzothiophen-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoic acid is sourced from PubChem (CID 154222557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).