(E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

C28H33N5O4S — CID 6255025

About (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 6255025) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• PubChem CID: 6255025
• Molecular Formula: C28H33N5O4S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.23
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• SMILES: C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C
• InChI: InChI=1S/C28H33N5O4S/c1-7-12-33-24(16-29-25(34)11-9-21-8-10-22(36-5)23(15-21)37-6)31-32-28(33)38-17-26(35)30-27-19(3)13-18(2)14-20(27)4/h7-11,13-15H,1,12,16-17H2,2-6H3,(H,29,34)(H,30,35)/b11-9+
• InChIKey: KZFNTMJENNZIPI-PKNBQFBNSA-N
• XLogP: 4.47
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 6255025) is (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C.

What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The InChIKey is KZFNTMJENNZIPI-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-7-12-33-24(16-29-25(34)11-9-21-8-10-22(36-5)23(15-21)37-6)31-32-28(33)38-17-26(35)30-27-19(3)13-18(2)14-20(27)4/h7-11,13-15H,1,12,16-17H2,2-6H3,(H,29,34)(H,30,35)/b11-9+.

What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

(E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 535.67 g/mol, XLogP of 4.47, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 6255025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).