propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate

C27H36INO4S — CID 67018048

About propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate

propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate (PubChem CID 67018048) has the molecular formula C27H36INO4S and a molecular weight of 597.56 g/mol. Its IUPAC name is propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
• PubChem CID: 67018048
• Molecular Formula: C27H36INO4S
• Molecular Weight: 597.56 g/mol
• Exact Mass: 597.14
• IUPAC Name: propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
• SMILES: CCCCC[C@](O)(I)c1ccc(N2C(=O)CCC2CCCc2ccc(C(=O)OC(C)C)s2)cc1
• InChI: InChI=1S/C27H36INO4S/c1-4-5-6-18-27(28,32)20-10-12-22(13-11-20)29-21(14-17-25(29)30)8-7-9-23-15-16-24(34-23)26(31)33-19(2)3/h10-13,15-16,19,21,32H,4-9,14,17-18H2,1-3H3/t21?,27-/m1/s1
• InChIKey: WNZVDMNQDYKKLP-IAIRZMIISA-N
• XLogP: 6.99
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.56
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?

The IUPAC name of propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate (CID 67018048) is propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?

The canonical SMILES for propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate is CCCCC[C@](O)(I)c1ccc(N2C(=O)CCC2CCCc2ccc(C(=O)OC(C)C)s2)cc1.

What is the InChIKey of propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?

The InChIKey is WNZVDMNQDYKKLP-IAIRZMIISA-N. The full InChI is InChI=1S/C27H36INO4S/c1-4-5-6-18-27(28,32)20-10-12-22(13-11-20)29-21(14-17-25(29)30)8-7-9-23-15-16-24(34-23)26(31)33-19(2)3/h10-13,15-16,19,21,32H,4-9,14,17-18H2,1-3H3/t21?,27-/m1/s1.

What are the key properties of propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?

propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate has a molecular weight of 597.56 g/mol, XLogP of 6.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 67018048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).