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

C20H20O3S — CID 3548972

IUPACethyl 6-(2-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccccc1C
InChIInChI=1S/C20H20O3S/c1-3-23-20(22)19-16(15-8-5-4-7-13(15)2)11-14(12-17(19)21)18-9-6-10-24-18/h4-10,12,16,19H,3,11H2,1-2H3
InChIKeyYNBGRWSAGLWYGH-UHFFFAOYSA-N
MW340.44 g/mol
LogP4.38
Rot. Bonds4

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

ethyl 6-(2-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 3548972) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is ethyl 6-(2-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID3548972
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Nameethyl 6-(2-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccccc1C
InChIInChI=1S/C20H20O3S/c1-3-23-20(22)19-16(15-8-5-4-7-13(15)2)11-14(12-17(19)21)18-9-6-10-24-18/h4-10,12,16,19H,3,11H2,1-2H3
InChIKeyYNBGRWSAGLWYGH-UHFFFAOYSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(2-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate (CID 3548972) is ethyl 6-(2-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(2-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(2-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccccc1C.
What is the InChIKey of ethyl 6-(2-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is YNBGRWSAGLWYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S/c1-3-23-20(22)19-16(15-8-5-4-7-13(15)2)11-14(12-17(19)21)18-9-6-10-24-18/h4-10,12,16,19H,3,11H2,1-2H3.
What are the key properties of ethyl 6-(2-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
ethyl 6-(2-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 340.44 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3548972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).