(2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one

C₂₄H₃₁NO₂S — CID 130206344

About (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one

(2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one (PubChem CID 130206344) has the molecular formula C₂₄H₃₁NO₂S and a molecular weight of 397.58 g/mol. Its IUPAC name is (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one
• PubChem CID: 130206344
• Molecular Formula: C₂₄H₃₁NO₂S
• Molecular Weight: 397.58 g/mol
• Exact Mass: 397.21
• IUPAC Name: (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one
• SMILES: CCCCCCOc1ccc([C@]2(C)CC(c3ccc(C)s3)=C(C)C(=O)N2)cc1
• InChI: InChI=1S/C24H31NO2S/c1-5-6-7-8-15-27-20-12-10-19(11-13-20)24(4)16-21(18(3)23(26)25-24)22-14-9-17(2)28-22/h9-14H,5-8,15-16H2,1-4H3,(H,25,26)/t24-/m0/s1
• InChIKey: XUUVFVQXFPYNLA-DEOSSOPVSA-N
• XLogP: 6.22
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.58
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one?

The IUPAC name of (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one (CID 130206344) is (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one.

What is the SMILES notation for (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one?

The canonical SMILES for (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one is CCCCCCOc1ccc([C@]2(C)CC(c3ccc(C)s3)=C(C)C(=O)N2)cc1.

What is the InChIKey of (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one?

The InChIKey is XUUVFVQXFPYNLA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31NO2S/c1-5-6-7-8-15-27-20-12-10-19(11-13-20)24(4)16-21(18(3)23(26)25-24)22-14-9-17(2)28-22/h9-14H,5-8,15-16H2,1-4H3,(H,25,26)/t24-/m0/s1.

What are the key properties of (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one?

(2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one has a molecular weight of 397.58 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 130206344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130206344 — identifiers, structure, computed properties (public domain)

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