3-(1-ethoxyethenyl)thiophene-2-carboxylic acid

C9H10O3S — CID 151827123

IUPAC3-(1-ethoxyethenyl)thiophene-2-carboxylic acid
SMILESC=C(OCC)c1ccsc1C(=O)O
InChIInChI=1S/C9H10O3S/c1-3-12-6(2)7-4-5-13-8(7)9(10)11/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeySDVZMSIXSTZWTR-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.45
Rot. Bonds4

About 3-(1-ethoxyethenyl)thiophene-2-carboxylic acid

3-(1-ethoxyethenyl)thiophene-2-carboxylic acid (PubChem CID 151827123) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-(1-ethoxyethenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-ethoxyethenyl)thiophene-2-carboxylic acid
PubChem CID151827123
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name3-(1-ethoxyethenyl)thiophene-2-carboxylic acid
SMILESC=C(OCC)c1ccsc1C(=O)O
InChIInChI=1S/C9H10O3S/c1-3-12-6(2)7-4-5-13-8(7)9(10)11/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeySDVZMSIXSTZWTR-UHFFFAOYSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-acetylthiophene-2-carboxylic acid
CID 818927
3-(methylcarbamoyl)thiophene-2-carboxylic acid
CID 129267233
3-(2-ethoxyethoxymethyl)thiophene-2-carboxylic acid
CID 63641034
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
ethane;3-methylthiophene-2-carboxylic acid
CID 142138544
ethyl 2-arsanylthiophene-3-carboxylate
CID 173196725
2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid
CID 137398593
3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid
CID 60709040
3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid
CID 114471319
ethyl 2-(sulfamoylamino)thiophene-3-carboxylate
CID 112573422
ethyl 2-[carbamoyl(ethyl)amino]thiophene-3-carboxylate
CID 54007787
ethyl 2-[(3-chlorothiophene-2-carbonyl)amino]acetate
CID 80641030

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxyethenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(1-ethoxyethenyl)thiophene-2-carboxylic acid (CID 151827123) is 3-(1-ethoxyethenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(1-ethoxyethenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(1-ethoxyethenyl)thiophene-2-carboxylic acid is C=C(OCC)c1ccsc1C(=O)O.
What is the InChIKey of 3-(1-ethoxyethenyl)thiophene-2-carboxylic acid?
The InChIKey is SDVZMSIXSTZWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-3-12-6(2)7-4-5-13-8(7)9(10)11/h4-5H,2-3H2,1H3,(H,10,11).
What are the key properties of 3-(1-ethoxyethenyl)thiophene-2-carboxylic acid?
3-(1-ethoxyethenyl)thiophene-2-carboxylic acid has a molecular weight of 198.24 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 151827123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).