[2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate

C31H23F2NO4S — CID 58032310

About [2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate

[2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate (PubChem CID 58032310) has the molecular formula C31H23F2NO4S and a molecular weight of 543.59 g/mol. Its IUPAC name is [2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate.

Molecular Properties

• Compound Name: [2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate
• PubChem CID: 58032310
• Molecular Formula: C31H23F2NO4S
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.13
• IUPAC Name: [2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate
• SMILES: Cc1ccc(-c2ccc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc(F)cc5)o4)OC=O)cc3F)s2)cc1
• InChI: InChI=1S/C31H23F2NO4S/c1-19-2-5-22(6-3-19)28-14-15-29(39-28)24-11-4-20(16-25(24)33)17-30(37-18-35)34-31(36)27-13-12-26(38-27)21-7-9-23(32)10-8-21/h2-16,18,30H,17H2,1H3,(H,34,36)
• InChIKey: YYQRXLYQHREEQT-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate?

The IUPAC name of [2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate (CID 58032310) is [2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate.

What is the SMILES notation for [2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate?

The canonical SMILES for [2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate is Cc1ccc(-c2ccc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc(F)cc5)o4)OC=O)cc3F)s2)cc1.

What is the InChIKey of [2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate?

The InChIKey is YYQRXLYQHREEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2NO4S/c1-19-2-5-22(6-3-19)28-14-15-29(39-28)24-11-4-20(16-25(24)33)17-30(37-18-35)34-31(36)27-13-12-26(38-27)21-7-9-23(32)10-8-21/h2-16,18,30H,17H2,1H3,(H,34,36).

What are the key properties of [2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate?

[2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate has a molecular weight of 543.59 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-fluoro-4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]-1-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]ethyl] formate is sourced from PubChem (CID 58032310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).