2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid

C28H30N2O7S — CID 175046836

About 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid

2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid (PubChem CID 175046836) has the molecular formula C28H30N2O7S and a molecular weight of 538.62 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid.

Molecular Properties

• Compound Name: 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid
• PubChem CID: 175046836
• Molecular Formula: C28H30N2O7S
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.18
• IUPAC Name: 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid
• SMILES: O=C(O)C(O)(c1cccc(OCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)c1cccs1
• InChI: InChI=1S/C28H30N2O7S/c31-22-11-9-20(21-10-12-25(33)30-26(21)22)23(32)17-29-13-2-1-3-14-37-19-7-4-6-18(16-19)28(36,27(34)35)24-8-5-15-38-24/h4-12,15-16,23,29,31-32,36H,1-3,13-14,17H2,(H,30,33)(H,34,35)/t23-,28?/m0/s1
• InChIKey: RSFWTTKFKLFJBT-UHFKCPIBSA-N
• XLogP: 3.49
• TPSA: 152.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid?

The IUPAC name of 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid (CID 175046836) is 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid.

What is the SMILES notation for 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid?

The canonical SMILES for 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid is O=C(O)C(O)(c1cccc(OCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)c1cccs1.

What is the InChIKey of 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid?

The InChIKey is RSFWTTKFKLFJBT-UHFKCPIBSA-N. The full InChI is InChI=1S/C28H30N2O7S/c31-22-11-9-20(21-10-12-25(33)30-26(21)22)23(32)17-29-13-2-1-3-14-37-19-7-4-6-18(16-19)28(36,27(34)35)24-8-5-15-38-24/h4-12,15-16,23,29,31-32,36H,1-3,13-14,17H2,(H,30,33)(H,34,35)/t23-,28?/m0/s1.

What are the key properties of 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid?

2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid has a molecular weight of 538.62 g/mol, XLogP of 3.49, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 175046836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).