ethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate

C21H22O3S — CID 4272595

IUPACethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccc(CC)cc1
InChIInChI=1S/C21H22O3S/c1-3-14-7-9-15(10-8-14)17-12-16(19-6-5-11-25-19)13-18(22)20(17)21(23)24-4-2/h5-11,13,17,20H,3-4,12H2,1-2H3
InChIKeySVVGENASNDJHSL-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.63
Rot. Bonds5

About ethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate

ethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 4272595) has the molecular formula C21H22O3S and a molecular weight of 354.47 g/mol. Its IUPAC name is ethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID4272595
Molecular FormulaC21H22O3S
Molecular Weight354.47 g/mol
Exact Mass354.13
IUPAC Nameethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccc(CC)cc1
InChIInChI=1S/C21H22O3S/c1-3-14-7-9-15(10-8-14)17-12-16(19-6-5-11-25-19)13-18(22)20(17)21(23)24-4-2/h5-11,13,17,20H,3-4,12H2,1-2H3
InChIKeySVVGENASNDJHSL-UHFFFAOYSA-N
XLogP4.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate (CID 4272595) is ethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccc(CC)cc1.
What is the InChIKey of ethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is SVVGENASNDJHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3S/c1-3-14-7-9-15(10-8-14)17-12-16(19-6-5-11-25-19)13-18(22)20(17)21(23)24-4-2/h5-11,13,17,20H,3-4,12H2,1-2H3.
What are the key properties of ethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
ethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 354.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-ethylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4272595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).