methyl 3-[[2-[[5-[2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C27H31N5O4S — CID 2958555

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

methyl 3-[[2-[[5-[2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2958555) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is methyl 3-[[2-[[5-[2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[[5-[2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 2958555
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: methyl 3-[[2-[[5-[2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1C(NC(=O)c1ccc(C)cc1)C(C)C
• InChI: InChI=1S/C27H31N5O4S/c1-6-14-32-24(23(17(2)3)29-25(34)19-12-10-18(4)11-13-19)30-31-27(32)37-16-22(33)28-21-9-7-8-20(15-21)26(35)36-5/h6-13,15,17,23H,1,14,16H2,2-5H3,(H,28,33)(H,29,34)
• InChIKey: PJOMHKGTEHUGRW-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.42
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 methyl 3-[[2-[[5-[2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of methyl 3-[[2-[[5-[2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2958555) is methyl 3-[[2-[[5-[2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for methyl 3-[[2-[[5-[2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1C(NC(=O)c1ccc(C)cc1)C(C)C.

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

The InChIKey is PJOMHKGTEHUGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-6-14-32-24(23(17(2)3)29-25(34)19-12-10-18(4)11-13-19)30-31-27(32)37-16-22(33)28-21-9-7-8-20(15-21)26(35)36-5/h6-13,15,17,23H,1,14,16H2,2-5H3,(H,28,33)(H,29,34).

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

methyl 3-[[2-[[5-[2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 521.64 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[[5-[2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2958555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).