4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide

C23H21F2N3O2S — CID 91126777

About 4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide

4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide (PubChem CID 91126777) has the molecular formula C23H21F2N3O2S and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
• PubChem CID: 91126777
• Molecular Formula: C23H21F2N3O2S
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.13
• IUPAC Name: 4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
• SMILES: [C-]#[N+]C1C(SCC)=NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccc(F)cc1F
• InChI: InChI=1S/C23H21F2N3O2S/c1-5-31-23-21(26-3)20(15-11-10-14(24)12-16(15)25)19(13(2)27-23)22(29)28-17-8-6-7-9-18(17)30-4/h6-12,20-21H,5H2,1-2,4H3,(H,28,29)
• InChIKey: ZXYRJDHEOGNJBR-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 55.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?

The IUPAC name of 4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide (CID 91126777) is 4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide.

What is the SMILES notation for 4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?

The canonical SMILES for 4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide is [C-]#[N+]C1C(SCC)=NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccc(F)cc1F.

What is the InChIKey of 4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?

The InChIKey is ZXYRJDHEOGNJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2S/c1-5-31-23-21(26-3)20(15-11-10-14(24)12-16(15)25)19(13(2)27-23)22(29)28-17-8-6-7-9-18(17)30-4/h6-12,20-21H,5H2,1-2,4H3,(H,28,29).

What are the key properties of 4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?

4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide has a molecular weight of 441.50 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 91126777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).