propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate

C25H29F2NO4S2 — CID 67318344

About propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate

propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate (PubChem CID 67318344) has the molecular formula C25H29F2NO4S2 and a molecular weight of 509.64 g/mol. Its IUPAC name is propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate
• PubChem CID: 67318344
• Molecular Formula: C25H29F2NO4S2
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.15
• IUPAC Name: propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate
• SMILES: CC(C)OC(=O)c1ccc(CCCN2C(=O)SCC[C@@H]2/C=C/[C@@H](O)C(F)(F)c2ccccc2)s1
• InChI: InChI=1S/C25H29F2NO4S2/c1-17(2)32-23(30)21-12-11-20(34-21)9-6-15-28-19(14-16-33-24(28)31)10-13-22(29)25(26,27)18-7-4-3-5-8-18/h3-5,7-8,10-13,17,19,22,29H,6,9,14-16H2,1-2H3/b13-10+/t19-,22+/m0/s1
• InChIKey: YDKRNOBSXBIZDR-BJSZDSINSA-N
• XLogP: 5.88
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate?

The IUPAC name of propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate (CID 67318344) is propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate?

The canonical SMILES for propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate is CC(C)OC(=O)c1ccc(CCCN2C(=O)SCC[C@@H]2/C=C/[C@@H](O)C(F)(F)c2ccccc2)s1.

What is the InChIKey of propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate?

The InChIKey is YDKRNOBSXBIZDR-BJSZDSINSA-N. The full InChI is InChI=1S/C25H29F2NO4S2/c1-17(2)32-23(30)21-12-11-20(34-21)9-6-15-28-19(14-16-33-24(28)31)10-13-22(29)25(26,27)18-7-4-3-5-8-18/h3-5,7-8,10-13,17,19,22,29H,6,9,14-16H2,1-2H3/b13-10+/t19-,22+/m0/s1.

What are the key properties of propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate?

propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate has a molecular weight of 509.64 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 67318344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).