(S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone

C₃₆H₃₃N₅O₂S — CID 159322324

About (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone

(S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone (PubChem CID 159322324) has the molecular formula C₃₆H₃₃N₅O₂S and a molecular weight of 599.76 g/mol. Its IUPAC name is (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone.

Molecular Properties

• Compound Name: (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone
• PubChem CID: 159322324
• Molecular Formula: C₃₆H₃₃N₅O₂S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.24
• IUPAC Name: (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone
• SMILES: CC(=N[S@@](=O)C(C)(C)C)c1cc2cccnc2nc1-c1ccccc1.CC(=O)c1cc2cccnc2nc1-c1ccccc1
• InChI: InChI=1S/C20H21N3OS.C16H12N2O/c1-14(23-25(24)20(2,3)4)17-13-16-11-8-12-21-19(16)22-18(17)15-9-6-5-7-10-15;1-11(19)14-10-13-8-5-9-17-16(13)18-15(14)12-6-3-2-4-7-12/h5-13H,1-4H3;2-10H,1H3/t25-;/m0./s1
• InChIKey: LDXPUZUIXLEIJS-UQIIZPHYSA-N
• XLogP: 8.07
• TPSA: 98.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone?

The IUPAC name of (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone (CID 159322324) is (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone.

What is the SMILES notation for (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone?

The canonical SMILES for (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone is CC(=N[S@@](=O)C(C)(C)C)c1cc2cccnc2nc1-c1ccccc1.CC(=O)c1cc2cccnc2nc1-c1ccccc1.

What is the InChIKey of (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone?

The InChIKey is LDXPUZUIXLEIJS-UQIIZPHYSA-N. The full InChI is InChI=1S/C20H21N3OS.C16H12N2O/c1-14(23-25(24)20(2,3)4)17-13-16-11-8-12-21-19(16)22-18(17)15-9-6-5-7-10-15;1-11(19)14-10-13-8-5-9-17-16(13)18-15(14)12-6-3-2-4-7-12/h5-13H,1-4H3;2-10H,1H3/t25-;/m0./s1.

What are the key properties of (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone?

(S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone has a molecular weight of 599.76 g/mol, XLogP of 8.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone is sourced from PubChem (CID 159322324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159322324 — identifiers, structure, computed properties (public domain)

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