2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate

C25H28ClN5O6S2 — CID 174447687

About 2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate

2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate (PubChem CID 174447687) has the molecular formula C25H28ClN5O6S2 and a molecular weight of 594.12 g/mol. Its IUPAC name is 2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate.

Molecular Properties

• Compound Name: 2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate
• PubChem CID: 174447687
• Molecular Formula: C25H28ClN5O6S2
• Molecular Weight: 594.12 g/mol
• Exact Mass: 593.12
• IUPAC Name: 2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate
• SMILES: C=CC(c1cc2ccc(Cl)cc2s1)S(=O)(=O)N1CCN(CC(=O)NCCc2cncn2CCOC=O)C(=O)C1
• InChI: InChI=1S/C25H28ClN5O6S2/c1-2-23(22-11-18-3-4-19(26)12-21(18)38-22)39(35,36)31-8-7-29(25(34)15-31)14-24(33)28-6-5-20-13-27-16-30(20)9-10-37-17-32/h2-4,11-13,16-17,23H,1,5-10,14-15H2,(H,28,33)
• InChIKey: LOUHMPIARLHPLC-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 130.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.12
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate?

The IUPAC name of 2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate (CID 174447687) is 2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate.

What is the SMILES notation for 2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate?

The canonical SMILES for 2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate is C=CC(c1cc2ccc(Cl)cc2s1)S(=O)(=O)N1CCN(CC(=O)NCCc2cncn2CCOC=O)C(=O)C1.

What is the InChIKey of 2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate?

The InChIKey is LOUHMPIARLHPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O6S2/c1-2-23(22-11-18-3-4-19(26)12-21(18)38-22)39(35,36)31-8-7-29(25(34)15-31)14-24(33)28-6-5-20-13-27-16-30(20)9-10-37-17-32/h2-4,11-13,16-17,23H,1,5-10,14-15H2,(H,28,33).

What are the key properties of 2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate?

2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate has a molecular weight of 594.12 g/mol, XLogP of 1.98, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate is sourced from PubChem (CID 174447687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).