4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid

C18H16O5S — CID 18441930

IUPAC4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid
SMILESCCOC(=O)/C(=C\c1ccc(C(=O)O)cc1)C(=O)Cc1ccsc1
InChIInChI=1S/C18H16O5S/c1-2-23-18(22)15(16(19)10-13-7-8-24-11-13)9-12-3-5-14(6-4-12)17(20)21/h3-9,11H,2,10H2,1H3,(H,20,21)/b15-9-
InChIKeySLFVKSHTUUVTGD-DHDCSXOGSA-N
MW344.39 g/mol
LogP3.20
Rot. Bonds7

About 4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid

4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid (PubChem CID 18441930) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid
PubChem CID18441930
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Name4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid
SMILESCCOC(=O)/C(=C\c1ccc(C(=O)O)cc1)C(=O)Cc1ccsc1
InChIInChI=1S/C18H16O5S/c1-2-23-18(22)15(16(19)10-13-7-8-24-11-13)9-12-3-5-14(6-4-12)17(20)21/h3-9,11H,2,10H2,1H3,(H,20,21)/b15-9-
InChIKeySLFVKSHTUUVTGD-DHDCSXOGSA-N
XLogP3.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid?
The IUPAC name of 4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid (CID 18441930) is 4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid?
The canonical SMILES for 4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid is CCOC(=O)/C(=C\c1ccc(C(=O)O)cc1)C(=O)Cc1ccsc1.
What is the InChIKey of 4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid?
The InChIKey is SLFVKSHTUUVTGD-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H16O5S/c1-2-23-18(22)15(16(19)10-13-7-8-24-11-13)9-12-3-5-14(6-4-12)17(20)21/h3-9,11H,2,10H2,1H3,(H,20,21)/b15-9-.
What are the key properties of 4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid?
4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid has a molecular weight of 344.39 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid is sourced from PubChem (CID 18441930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).