2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid

C31H28N4O6S — CID 87165111

About 2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid

2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid (PubChem CID 87165111) has the molecular formula C31H28N4O6S and a molecular weight of 584.65 g/mol. Its IUPAC name is 2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid
• PubChem CID: 87165111
• Molecular Formula: C31H28N4O6S
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.17
• IUPAC Name: 2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid
• SMILES: Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)N=[S@](=O)(CCCNCC(=O)O)c3ccccc3)c2)c1
• InChI: InChI=1S/C31H28N4O6S/c1-22-13-15-41-29(22)31(39)34-26-8-5-7-23(18-26)11-12-24-17-25(20-33-19-24)30(38)35-42(40,27-9-3-2-4-10-27)16-6-14-32-21-28(36)37/h2-5,7-10,13,15,17-20,32H,6,14,16,21H2,1H3,(H,34,39)(H,36,37)/t42-/m0/s1
• InChIKey: BWXIVLSKMUCHFX-WBCKFURZSA-N
• XLogP: 4.37
• TPSA: 150.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid?

The IUPAC name of 2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid (CID 87165111) is 2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid.

What is the SMILES notation for 2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid?

The canonical SMILES for 2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid is Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)N=[S@](=O)(CCCNCC(=O)O)c3ccccc3)c2)c1.

What is the InChIKey of 2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid?

The InChIKey is BWXIVLSKMUCHFX-WBCKFURZSA-N. The full InChI is InChI=1S/C31H28N4O6S/c1-22-13-15-41-29(22)31(39)34-26-8-5-7-23(18-26)11-12-24-17-25(20-33-19-24)30(38)35-42(40,27-9-3-2-4-10-27)16-6-14-32-21-28(36)37/h2-5,7-10,13,15,17-20,32H,6,14,16,21H2,1H3,(H,34,39)(H,36,37)/t42-/m0/s1.

What are the key properties of 2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid?

2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid has a molecular weight of 584.65 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[N-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]acetic acid is sourced from PubChem (CID 87165111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).