(5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one

C20H23BrO2S — CID 136624741

IUPAC(5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(Br)cc2)=C1O
InChIInChI=1S/C20H23BrO2S/c1-4-14(2)13-20(3)18(22)17(19(23)24-20)8-6-5-7-15-9-11-16(21)12-10-15/h4,9-13,22H,1,5-8H2,2-3H3/b14-13+/t20-/m1/s1
InChIKeyCFZCXAQCNBNYJY-FBRRREGBSA-N
MW407.37 g/mol
LogP6.14
Rot. Bonds7

About (5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one

(5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one (PubChem CID 136624741) has the molecular formula C20H23BrO2S and a molecular weight of 407.37 g/mol. Its IUPAC name is (5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one.

Molecular Properties

Compound Name(5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
PubChem CID136624741
Molecular FormulaC20H23BrO2S
Molecular Weight407.37 g/mol
Exact Mass406.06
IUPAC Name(5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(Br)cc2)=C1O
InChIInChI=1S/C20H23BrO2S/c1-4-14(2)13-20(3)18(22)17(19(23)24-20)8-6-5-7-15-9-11-16(21)12-10-15/h4,9-13,22H,1,5-8H2,2-3H3/b14-13+/t20-/m1/s1
InChIKeyCFZCXAQCNBNYJY-FBRRREGBSA-N
XLogP6.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.37
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one?
The IUPAC name of (5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one (CID 136624741) is (5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one.
What is the SMILES notation for (5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one?
The canonical SMILES for (5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one is C=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(Br)cc2)=C1O.
What is the InChIKey of (5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one?
The InChIKey is CFZCXAQCNBNYJY-FBRRREGBSA-N. The full InChI is InChI=1S/C20H23BrO2S/c1-4-14(2)13-20(3)18(22)17(19(23)24-20)8-6-5-7-15-9-11-16(21)12-10-15/h4,9-13,22H,1,5-8H2,2-3H3/b14-13+/t20-/m1/s1.
What are the key properties of (5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one?
(5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one has a molecular weight of 407.37 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one is sourced from PubChem (CID 136624741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).