2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen

C24H21N3OS — CID 142225420

About 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen

2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen (PubChem CID 142225420) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen
• PubChem CID: 142225420
• Molecular Formula: C24H21N3OS
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.14
• IUPAC Name: 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen
• SMILES: C=C/C=C(\C=C)Nc1cc(=O)c2ccc(-c3ccsc3)nc2n1-c1ccccc1.[H][H]
• InChI: InChI=1S/C24H19N3OS.H2/c1-3-8-18(4-2)25-23-15-22(28)20-11-12-21(17-13-14-29-16-17)26-24(20)27(23)19-9-6-5-7-10-19;/h3-16,25H,1-2H2;1H/b18-8+
• InChIKey: ALLJHXKOTRGYGJ-JUIXXEQESA-N
• XLogP: 6.03
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen?

The IUPAC name of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen (CID 142225420) is 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen.

What is the SMILES notation for 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen?

The canonical SMILES for 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen is C=C/C=C(\C=C)Nc1cc(=O)c2ccc(-c3ccsc3)nc2n1-c1ccccc1.[H][H].

What is the InChIKey of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen?

The InChIKey is ALLJHXKOTRGYGJ-JUIXXEQESA-N. The full InChI is InChI=1S/C24H19N3OS.H2/c1-3-8-18(4-2)25-23-15-22(28)20-11-12-21(17-13-14-29-16-17)26-24(20)27(23)19-9-6-5-7-10-19;/h3-16,25H,1-2H2;1H/b18-8+;.

What are the key properties of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen?

2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen has a molecular weight of 399.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-3-yl-1,8-naphthyridin-4-one;molecular hydrogen is sourced from PubChem (CID 142225420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).