Methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate

C₂₆H₂₄N₂O₃S — CID 123923238

About Methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate

Methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate (PubChem CID 123923238) has the molecular formula C₂₆H₂₄N₂O₃S and a molecular weight of 444.56 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate.

Molecular Properties

• Compound Name: Methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate
• PubChem CID: 123923238
• Molecular Formula: C₂₆H₂₄N₂O₃S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.15
• IUPAC Name: methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate
• SMILES: COC(=O)[C@@H](CS)/N=C1\CCc2ccccc2N1C(=O)c1ccccc1-c1ccccc1
• InChI: InChI=1S/C26H24N2O3S/c1-31-26(30)22(17-32)27-24-16-15-19-11-5-8-14-23(19)28(24)25(29)21-13-7-6-12-20(21)18-9-3-2-4-10-18/h2-14,22,32H,15-17H2,1H3/b27-24+/t22-/m1/s1
• InChIKey: GJZJJXJUKRYETQ-QYRBOEITSA-N
• XLogP: 4.82
• TPSA: 58.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate?

The IUPAC name of Methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate (CID 123923238) is methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate.

What is the SMILES notation for Methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate?

The canonical SMILES for Methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate is COC(=O)[C@@H](CS)/N=C1\CCc2ccccc2N1C(=O)c1ccccc1-c1ccccc1.

What is the InChIKey of Methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate?

The InChIKey is GJZJJXJUKRYETQ-QYRBOEITSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-31-26(30)22(17-32)27-24-16-15-19-11-5-8-14-23(19)28(24)25(29)21-13-7-6-12-20(21)18-9-3-2-4-10-18/h2-14,22,32H,15-17H2,1H3/b27-24+/t22-/m1/s1.

What are the key properties of Methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate?

Methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate has a molecular weight of 444.56 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 123923238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123923238 — identifiers, structure, computed properties (public domain)

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