5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid

C16H14O4S — CID 91944337

IUPAC5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid
SMILESCCOc1ccc(C(=O)C=Cc2cc(C(=O)O)cs2)cc1
InChIInChI=1S/C16H14O4S/c1-2-20-13-5-3-11(4-6-13)15(17)8-7-14-9-12(10-21-14)16(18)19/h3-10H,2H2,1H3,(H,18,19)
InChIKeyDEWUZGIHDHNEDU-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.74
Rot. Bonds6

About 5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid

5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid (PubChem CID 91944337) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid
PubChem CID91944337
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid
SMILESCCOc1ccc(C(=O)C=Cc2cc(C(=O)O)cs2)cc1
InChIInChI=1S/C16H14O4S/c1-2-20-13-5-3-11(4-6-13)15(17)8-7-14-9-12(10-21-14)16(18)19/h3-10H,2H2,1H3,(H,18,19)
InChIKeyDEWUZGIHDHNEDU-UHFFFAOYSA-N
XLogP3.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid (CID 91944337) is 5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid is CCOc1ccc(C(=O)C=Cc2cc(C(=O)O)cs2)cc1.
What is the InChIKey of 5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid?
The InChIKey is DEWUZGIHDHNEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c1-2-20-13-5-3-11(4-6-13)15(17)8-7-14-9-12(10-21-14)16(18)19/h3-10H,2H2,1H3,(H,18,19).
What are the key properties of 5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid?
5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 91944337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).