propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate

C25H22BrClN4O4S — CID 4986439

About propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate

propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate (PubChem CID 4986439) has the molecular formula C25H22BrClN4O4S and a molecular weight of 589.90 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
• PubChem CID: 4986439
• Molecular Formula: C25H22BrClN4O4S
• Molecular Weight: 589.90 g/mol
• Exact Mass: 588.02
• IUPAC Name: propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
• SMILES: C=CCn1c(SCC(=O)Nc2cc(C(=O)OC(C)C)ccc2Cl)nnc1-c1cc2cc(Br)ccc2o1
• InChI: InChI=1S/C25H22BrClN4O4S/c1-4-9-31-23(21-12-16-10-17(26)6-8-20(16)35-21)29-30-25(31)36-13-22(32)28-19-11-15(5-7-18(19)27)24(33)34-14(2)3/h4-8,10-12,14H,1,9,13H2,2-3H3,(H,28,32)
• InChIKey: OMQRTOHQDUDLCB-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 99.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.90
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
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 propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate?

The IUPAC name of propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate (CID 4986439) is propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate.

What is the SMILES notation for propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate?

The canonical SMILES for propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate is C=CCn1c(SCC(=O)Nc2cc(C(=O)OC(C)C)ccc2Cl)nnc1-c1cc2cc(Br)ccc2o1.

What is the InChIKey of propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate?

The InChIKey is OMQRTOHQDUDLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN4O4S/c1-4-9-31-23(21-12-16-10-17(26)6-8-20(16)35-21)29-30-25(31)36-13-22(32)28-19-11-15(5-7-18(19)27)24(33)34-14(2)3/h4-8,10-12,14H,1,9,13H2,2-3H3,(H,28,32).

What are the key properties of propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate?

propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate has a molecular weight of 589.90 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 4986439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).