3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid

C16H16O3S — CID 76918836

IUPAC3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1ccc(C)c(OCc2cc(C=CC(=O)O)cs2)c1
InChIInChI=1S/C16H16O3S/c1-11-3-4-12(2)15(7-11)19-9-14-8-13(10-20-14)5-6-16(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)
InChIKeyKVIVSNQMINAJOU-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.04
Rot. Bonds5

About 3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918836) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918836
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1ccc(C)c(OCc2cc(C=CC(=O)O)cs2)c1
InChIInChI=1S/C16H16O3S/c1-11-3-4-12(2)15(7-11)19-9-14-8-13(10-20-14)5-6-16(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)
InChIKeyKVIVSNQMINAJOU-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918916
3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22684221
3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76919010
3-[5-[(N-ethyl-4-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76930986
3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918920
3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 76918719
3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 22686730
3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 77077082
3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76929532
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 103489618
2-[(2,5-dimethylphenoxy)methyl]thiophene
CID 112725392
3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76975584

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918836) is 3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid is Cc1ccc(C)c(OCc2cc(C=CC(=O)O)cs2)c1.
What is the InChIKey of 3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is KVIVSNQMINAJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-11-3-4-12(2)15(7-11)19-9-14-8-13(10-20-14)5-6-16(17)18/h3-8,10H,9H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 288.37 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).