(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid

C25H20FNO4S2 — CID 58478550

About (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid

(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid (PubChem CID 58478550) has the molecular formula C25H20FNO4S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid
• PubChem CID: 58478550
• Molecular Formula: C25H20FNO4S2
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.08
• IUPAC Name: (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid
• SMILES: CC(c1c[nH]c2ccccc12)C(CS(=O)(=O)c1ccc(C#Cc2ccc(F)cc2)s1)C(=O)O
• InChI: InChI=1S/C25H20FNO4S2/c1-16(21-14-27-23-5-3-2-4-20(21)23)22(25(28)29)15-33(30,31)24-13-12-19(32-24)11-8-17-6-9-18(26)10-7-17/h2-7,9-10,12-14,16,22,27H,15H2,1H3,(H,28,29)
• InChIKey: VEULSGZJOLMCNE-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 87.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid?

The IUPAC name of (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid (CID 58478550) is (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid.

What is the SMILES notation for (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid?

The canonical SMILES for (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid is CC(c1c[nH]c2ccccc12)C(CS(=O)(=O)c1ccc(C#Cc2ccc(F)cc2)s1)C(=O)O.

What is the InChIKey of (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid?

The InChIKey is VEULSGZJOLMCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO4S2/c1-16(21-14-27-23-5-3-2-4-20(21)23)22(25(28)29)15-33(30,31)24-13-12-19(32-24)11-8-17-6-9-18(26)10-7-17/h2-7,9-10,12-14,16,22,27H,15H2,1H3,(H,28,29).

What are the key properties of (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid?

(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid has a molecular weight of 481.57 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 58478550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).