3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid

C14H10O3S — CID 55202524

IUPAC3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1OCC#Cc1ccccc1
InChIInChI=1S/C14H10O3S/c15-14(16)13-12(8-10-18-13)17-9-4-7-11-5-2-1-3-6-11/h1-3,5-6,8,10H,9H2,(H,15,16)
InChIKeyYMEXUCZFOFQRGR-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.88
Rot. Bonds3

About 3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid

3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid (PubChem CID 55202524) has the molecular formula C14H10O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid
PubChem CID55202524
Molecular FormulaC14H10O3S
Molecular Weight258.30 g/mol
Exact Mass258.04
IUPAC Name3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1OCC#Cc1ccccc1
InChIInChI=1S/C14H10O3S/c15-14(16)13-12(8-10-18-13)17-9-4-7-11-5-2-1-3-6-11/h1-3,5-6,8,10H,9H2,(H,15,16)
InChIKeyYMEXUCZFOFQRGR-UHFFFAOYSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylethoxy)thiophene-2-carboxylic acid
CID 55203100
3-[2-[2-[2-[2-[2-(2-carboxythiophen-3-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thiophene-2-carboxylic acid
CID 132917329
3-(3-phenylprop-2-ynoxy)pyridine-4-carboxylic acid
CID 81446561
3-but-3-ynoxythiophene-2-carboxylic acid
CID 63338399
1-ethyl-2-(3-phenylprop-2-ynoxy)benzene
CID 64765483
3-(2-thiophen-2-ylethoxy)thiophene-2-carboxylic acid
CID 63774713
N-[2-(3-phenylprop-2-ynoxy)phenyl]benzamide
CID 11404659
3-(3,3,3-trifluoropropoxy)thiophene-2-carboxylic acid
CID 64553522
3-(3-methylbut-2-enoxy)thiophene-2-carboxylic acid
CID 63338354
2-methyl-3-(3-phenylprop-2-ynoxy)phenol
CID 62339193
3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid
CID 63335962
2-[2-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 107713342

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid?
The IUPAC name of 3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid (CID 55202524) is 3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid is O=C(O)c1sccc1OCC#Cc1ccccc1.
What is the InChIKey of 3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid?
The InChIKey is YMEXUCZFOFQRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S/c15-14(16)13-12(8-10-18-13)17-9-4-7-11-5-2-1-3-6-11/h1-3,5-6,8,10H,9H2,(H,15,16).
What are the key properties of 3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid?
3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylprop-2-ynoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 55202524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).