methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C25H27N5O6S — CID 3618630

About methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3618630) has the molecular formula C25H27N5O6S and a molecular weight of 525.59 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 3618630
• Molecular Formula: C25H27N5O6S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.17
• IUPAC Name: methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)C=Cc2ccc(OC)c(OC)c2)n1C
• InChI: InChI=1S/C25H27N5O6S/c1-30-21(14-26-22(31)12-10-16-9-11-19(34-2)20(13-16)35-3)28-29-25(30)37-15-23(32)27-18-8-6-5-7-17(18)24(33)36-4/h5-13H,14-15H2,1-4H3,(H,26,31)(H,27,32)
• InChIKey: ZHPPROWAWFEYAF-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 133.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3618630) is methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)C=Cc2ccc(OC)c(OC)c2)n1C.

What is the InChIKey of methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is ZHPPROWAWFEYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O6S/c1-30-21(14-26-22(31)12-10-16-9-11-19(34-2)20(13-16)35-3)28-29-25(30)37-15-23(32)27-18-8-6-5-7-17(18)24(33)36-4/h5-13H,14-15H2,1-4H3,(H,26,31)(H,27,32).

What are the key properties of methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 525.59 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3618630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).