5-[2-[4-[3-hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid

C28H28N2O4S2 — CID 142613936

About 5-[2-[4-[3-hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid

5-[2-[4-[3-hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid (PubChem CID 142613936) has the molecular formula C28H28N2O4S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 5-[2-[4-[3-hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[3-hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid
• PubChem CID: 142613936
• Molecular Formula: C28H28N2O4S2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.15
• IUPAC Name: 5-[2-[4-[3-hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1ccc(CCN2C(=O)SCCN2CCC(O)Cc2cccc(C#Cc3ccccc3)c2)s1
• InChI: InChI=1S/C28H28N2O4S2/c31-24(20-23-8-4-7-22(19-23)10-9-21-5-2-1-3-6-21)13-15-29-17-18-35-28(34)30(29)16-14-25-11-12-26(36-25)27(32)33/h1-8,11-12,19,24,31H,13-18,20H2,(H,32,33)
• InChIKey: OGEBTVMVUNUUNQ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[3-hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[2-[4-[3-hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid (CID 142613936) is 5-[2-[4-[3-hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[2-[4-[3-hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[2-[4-[3-hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCN2C(=O)SCCN2CCC(O)Cc2cccc(C#Cc3ccccc3)c2)s1.

What is the InChIKey of 5-[2-[4-[3-hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid?

The InChIKey is OGEBTVMVUNUUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S2/c31-24(20-23-8-4-7-22(19-23)10-9-21-5-2-1-3-6-21)13-15-29-17-18-35-28(34)30(29)16-14-25-11-12-26(36-25)27(32)33/h1-8,11-12,19,24,31H,13-18,20H2,(H,32,33).

What are the key properties of 5-[2-[4-[3-hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid?

5-[2-[4-[3-hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid has a molecular weight of 520.68 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[3-hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 142613936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).