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

C27H36INO4S — CID 67018048

IUPACpropan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@](O)(I)c1ccc(N2C(=O)CCC2CCCc2ccc(C(=O)OC(C)C)s2)cc1
InChIInChI=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
InChIKeyWNZVDMNQDYKKLP-IAIRZMIISA-N
MW597.56 g/mol
LogP6.99
Rot. Bonds12

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 Namepropan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
PubChem CID67018048
Molecular FormulaC27H36INO4S
Molecular Weight597.56 g/mol
Exact Mass597.14
IUPAC Namepropan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@](O)(I)c1ccc(N2C(=O)CCC2CCCc2ccc(C(=O)OC(C)C)s2)cc1
InChIInChI=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
InChIKeyWNZVDMNQDYKKLP-IAIRZMIISA-N
XLogP6.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.56
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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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).