6-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoic acid

C22H26N4O6S3 — CID 5323239

About 6-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoic acid

6-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoic acid (PubChem CID 5323239) has the molecular formula C22H26N4O6S3 and a molecular weight of 538.67 g/mol. Its IUPAC name is 6-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoic acid
• PubChem CID: 5323239
• Molecular Formula: C22H26N4O6S3
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.10
• IUPAC Name: 6-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoic acid
• SMILES: NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)O)cc1
• InChI: InChI=1S/C22H26N4O6S3/c23-35(31,32)16-7-5-15(6-8-16)9-11-24-18(27)14-34-22-25-17-10-13-33-20(17)21(30)26(22)12-3-1-2-4-19(28)29/h5-8,10,13H,1-4,9,11-12,14H2,(H,24,27)(H,28,29)(H2,23,31,32)
• InChIKey: SHDSMLKSBOJFFS-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 161.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoic acid?

The IUPAC name of 6-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoic acid (CID 5323239) is 6-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoic acid is NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)O)cc1.

What is the InChIKey of 6-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoic acid?

The InChIKey is SHDSMLKSBOJFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S3/c23-35(31,32)16-7-5-15(6-8-16)9-11-24-18(27)14-34-22-25-17-10-13-33-20(17)21(30)26(22)12-3-1-2-4-19(28)29/h5-8,10,13H,1-4,9,11-12,14H2,(H,24,27)(H,28,29)(H2,23,31,32).

What are the key properties of 6-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoic acid?

6-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoic acid has a molecular weight of 538.67 g/mol, XLogP of 2.20, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoic acid is sourced from PubChem (CID 5323239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).