(2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one

C26H30N4O3S — CID 130444557

About (2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one

(2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one (PubChem CID 130444557) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is (2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: (2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
• PubChem CID: 130444557
• Molecular Formula: C26H30N4O3S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.20
• IUPAC Name: (2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
• SMILES: CCCCOc1ccc([C@]2(C)CC(c3ccc(C4CC4)s3)=C(c3ncn[nH]3)C(=O)N2)c(OC)c1
• InChI: InChI=1S/C26H30N4O3S/c1-4-5-12-33-17-8-9-19(20(13-17)32-3)26(2)14-18(22-11-10-21(34-22)16-6-7-16)23(25(31)29-26)24-27-15-28-30-24/h8-11,13,15-16H,4-7,12,14H2,1-3H3,(H,29,31)(H,27,28,30)/t26-/m0/s1
• InChIKey: FPYFALWWYIMZGF-SANMLTNESA-N
• XLogP: 5.28
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?

The IUPAC name of (2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one (CID 130444557) is (2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one.

What is the SMILES notation for (2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?

The canonical SMILES for (2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one is CCCCOc1ccc([C@]2(C)CC(c3ccc(C4CC4)s3)=C(c3ncn[nH]3)C(=O)N2)c(OC)c1.

What is the InChIKey of (2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?

The InChIKey is FPYFALWWYIMZGF-SANMLTNESA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-4-5-12-33-17-8-9-19(20(13-17)32-3)26(2)14-18(22-11-10-21(34-22)16-6-7-16)23(25(31)29-26)24-27-15-28-30-24/h8-11,13,15-16H,4-7,12,14H2,1-3H3,(H,29,31)(H,27,28,30)/t26-/m0/s1.

What are the key properties of (2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?

(2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one has a molecular weight of 478.62 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 130444557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).