5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid

C17H18O3S — CID 56646800

IUPAC5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid
SMILESCC(CCO)c1ccc(/C=C/c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C17H18O3S/c1-12(10-11-18)14-5-2-13(3-6-14)4-7-15-8-9-16(21-15)17(19)20/h2-9,12,18H,10-11H2,1H3,(H,19,20)/b7-4+
InChIKeyNXGYPJILMAGVKK-QPJJXVBHSA-N
MW302.40 g/mol
LogP4.10
Rot. Bonds6

About 5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid

5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid (PubChem CID 56646800) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid
PubChem CID56646800
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid
SMILESCC(CCO)c1ccc(/C=C/c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C17H18O3S/c1-12(10-11-18)14-5-2-13(3-6-14)4-7-15-8-9-16(21-15)17(19)20/h2-9,12,18H,10-11H2,1H3,(H,19,20)/b7-4+
InChIKeyNXGYPJILMAGVKK-QPJJXVBHSA-N
XLogP4.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(E)-2-(3,4-dimethylphenyl)ethenyl]thiophene-2-carboxylic acid
CID 138509574
5-[3-(methylamino)prop-1-enyl]thiophene-2-carboxylic acid
CID 169473178
5-[2-(propan-2-yloxyamino)ethenyl]thiophene-2-carboxylic acid
CID 57105584
1-[4-(4-hydroxybutan-2-yl)phenyl]butan-1-ol
CID 66629628
4-(4-formylphenyl)pentanoic acid
CID 23962618
(E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 94231067
5-[(E)-2-(5-methylcyclopenten-1-yl)ethenyl]thiophene-2-carboxylic acid
CID 118396531
4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid
CID 58174933
3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 54971190
5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63377850
5-(2-methylpropanoyl)thiophene-2-carboxylic acid
CID 59462743
(2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid
CID 116865789

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid (CID 56646800) is 5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid is CC(CCO)c1ccc(/C=C/c2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid?
The InChIKey is NXGYPJILMAGVKK-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H18O3S/c1-12(10-11-18)14-5-2-13(3-6-14)4-7-15-8-9-16(21-15)17(19)20/h2-9,12,18H,10-11H2,1H3,(H,19,20)/b7-4+.
What are the key properties of 5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid?
5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-(4-hydroxybutan-2-yl)phenyl]ethenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 56646800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).