ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C25H26ClN5O4S — CID 126361250

About ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126361250) has the molecular formula C25H26ClN5O4S and a molecular weight of 528.03 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126361250
• Molecular Formula: C25H26ClN5O4S
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.14
• IUPAC Name: ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H26ClN5O4S/c1-4-14-31-22(16(3)27-23(33)17-6-10-19(26)11-7-17)29-30-25(31)36-15-21(32)28-20-12-8-18(9-13-20)24(34)35-5-2/h4,6-13,16H,1,5,14-15H2,2-3H3,(H,27,33)(H,28,32)/t16-/m0/s1
• InChIKey: FNTQEAMEBGRYGR-INIZCTEOSA-N
• XLogP: 4.52
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126361250) is ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1.

What is the InChIKey of ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is FNTQEAMEBGRYGR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26ClN5O4S/c1-4-14-31-22(16(3)27-23(33)17-6-10-19(26)11-7-17)29-30-25(31)36-15-21(32)28-20-12-8-18(9-13-20)24(34)35-5-2/h4,6-13,16H,1,5,14-15H2,2-3H3,(H,27,33)(H,28,32)/t16-/m0/s1.

What are the key properties of ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 528.03 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126361250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).