3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid

C14H14O4S — CID 55201757

IUPAC3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid
SMILESCc1cccc(OCCOc2ccsc2C(=O)O)c1
InChIInChI=1S/C14H14O4S/c1-10-3-2-4-11(9-10)17-6-7-18-12-5-8-19-13(12)14(15)16/h2-5,8-9H,6-7H2,1H3,(H,15,16)
InChIKeyVRAWBOXRJZFSJW-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.21
Rot. Bonds6

About 3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid

3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid (PubChem CID 55201757) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid
PubChem CID55201757
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid
SMILESCc1cccc(OCCOc2ccsc2C(=O)O)c1
InChIInChI=1S/C14H14O4S/c1-10-3-2-4-11(9-10)17-6-7-18-12-5-8-19-13(12)14(15)16/h2-5,8-9H,6-7H2,1H3,(H,15,16)
InChIKeyVRAWBOXRJZFSJW-UHFFFAOYSA-N
XLogP3.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methylphenoxy)propoxy]benzoic acid
CID 43214606
1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone
CID 43799889
2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054904
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
2-[tert-butyl-[2-(3-methylphenoxy)ethyl]amino]acetic acid
CID 79269116
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
3-but-3-ynoxythiophene-2-carboxylic acid
CID 63338399
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
(E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20985636
1-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]ethanone
CID 78767186
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid (CID 55201757) is 3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid is Cc1cccc(OCCOc2ccsc2C(=O)O)c1.
What is the InChIKey of 3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid?
The InChIKey is VRAWBOXRJZFSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-10-3-2-4-11(9-10)17-6-7-18-12-5-8-19-13(12)14(15)16/h2-5,8-9H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid?
3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 55201757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).