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

C19H22O2S — CID 136624740

IUPAC(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(C)cc2)=C1O
InChIInChI=1S/C19H22O2S/c1-5-13(2)12-19(4)17(20)16(18(21)22-19)11-10-15-8-6-14(3)7-9-15/h5-9,12,20H,1,10-11H2,2-4H3/b13-12+/t19-/m1/s1
InChIKeyNVLHSLMGWBLNON-JXOMPUQVSA-N
MW314.45 g/mol
LogP4.90
Rot. Bonds5

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

(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one (PubChem CID 136624740) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one.

Molecular Properties

Compound Name(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one
PubChem CID136624740
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(C)cc2)=C1O
InChIInChI=1S/C19H22O2S/c1-5-13(2)12-19(4)17(20)16(18(21)22-19)11-10-15-8-6-14(3)7-9-15/h5-9,12,20H,1,10-11H2,2-4H3/b13-12+/t19-/m1/s1
InChIKeyNVLHSLMGWBLNON-JXOMPUQVSA-N
XLogP4.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2(5H)-Thiophenone, 4-hydroxy-3,5-dimethyl-5-(phenylmethyl)-
CID 135406880
(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one
CID 155526529
(5R)-3-[4-(4-chlorophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
CID 136624739
(5R)-3-[4-(4-bromophenyl)butyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
CID 136624741
(5R)-3-[2-(4-chlorophenyl)ethyl]-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
CID 136624745
(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one
CID 136624758
3-Benzyl-2-hydroxy-6-methyl-4H-thiopyran-4-one
CID 209655
mtFabH inhibitor, 10
CID 135424785
mtFabH inhibitor, 11
CID 135466458
mtFabH inhibitor, 20
CID 136054537
mtFabH inhibitor, 17
CID 136054555
mtFabH inhibitor, 3
CID 136898326

Frequently Asked Questions

What is the IUPAC name of (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one?
The IUPAC name of (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one (CID 136624740) is (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one.
What is the SMILES notation for (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one?
The canonical SMILES for (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one is C=C/C(C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(C)cc2)=C1O.
What is the InChIKey of (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one?
The InChIKey is NVLHSLMGWBLNON-JXOMPUQVSA-N. The full InChI is InChI=1S/C19H22O2S/c1-5-13(2)12-19(4)17(20)16(18(21)22-19)11-10-15-8-6-14(3)7-9-15/h5-9,12,20H,1,10-11H2,2-4H3/b13-12+/t19-/m1/s1.
What are the key properties of (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one?
(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one has a molecular weight of 314.45 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one is sourced from PubChem (CID 136624740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).