3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid

C17H18O3S — CID 76929532

IUPAC3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(COCCCc2ccccc2)c1
InChIInChI=1S/C17H18O3S/c18-17(19)9-8-15-11-16(21-13-15)12-20-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13H,4,7,10,12H2,(H,18,19)
InChIKeyMFFXIBGXIFNXFY-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.00
Rot. Bonds8

About 3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid

3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 76929532) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID76929532
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(COCCCc2ccccc2)c1
InChIInChI=1S/C17H18O3S/c18-17(19)9-8-15-11-16(21-13-15)12-20-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13H,4,7,10,12H2,(H,18,19)
InChIKeyMFFXIBGXIFNXFY-UHFFFAOYSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919008
3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918916
(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 103489618
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
CID 22680088
3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918836
3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76975584
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918686
3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918920
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
5-methyl-4-(3-phenylpropoxymethyl)furan-2-carbohydrazide
CID 63570213

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid (CID 76929532) is 3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(COCCCc2ccccc2)c1.
What is the InChIKey of 3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is MFFXIBGXIFNXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c18-17(19)9-8-15-11-16(21-13-15)12-20-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13H,4,7,10,12H2,(H,18,19).
What are the key properties of 3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid?
3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 302.40 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76929532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).