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

C20H20O3S — CID 3897564

IUPACethyl 6-(4-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccc(C)cc1
InChIInChI=1S/C20H20O3S/c1-3-23-20(22)19-16(14-8-6-13(2)7-9-14)11-15(12-17(19)21)18-5-4-10-24-18/h4-10,12,16,19H,3,11H2,1-2H3
InChIKeyJWMOABHPEGOXNJ-UHFFFAOYSA-N
MW340.44 g/mol
LogP4.38
Rot. Bonds4

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

ethyl 6-(4-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 3897564) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is ethyl 6-(4-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID3897564
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Nameethyl 6-(4-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccc(C)cc1
InChIInChI=1S/C20H20O3S/c1-3-23-20(22)19-16(14-8-6-13(2)7-9-14)11-15(12-17(19)21)18-5-4-10-24-18/h4-10,12,16,19H,3,11H2,1-2H3
InChIKeyJWMOABHPEGOXNJ-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'}

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

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Related Compounds

Suprofen methyl ester
CID 3642305
Idph 8261
CID 130978
2-Acetyl-5-(thiophen-2-yl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one
CID 2842209
Ethyl 3-oxo-5-(thiophen-2-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-2-carboxylate
CID 4341559
3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
2-[4-(Thiophene-2-carbonyl)-phenyl]-propionic acid 2-nitrooxy-propyl ester
CID 44587409
methyl (2S,3R)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70681051
Methyl 3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 70691565
Ethyl 6-(2-methylphenyl)-2-oxo-4-(thiophen-2-YL)cyclohex-3-ene-1-carboxylate
CID 3548972
Methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 70695768
Ethyl 6-(4-fluorophenyl)-2-oxo-4-(thiophen-2-YL)cyclohex-3-ene-1-carboxylate
CID 3153501
Methyl 3-(5-phenylthiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 70691568

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(4-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate (CID 3897564) is ethyl 6-(4-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(4-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(4-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccc(C)cc1.
What is the InChIKey of ethyl 6-(4-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is JWMOABHPEGOXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S/c1-3-23-20(22)19-16(14-8-6-13(2)7-9-14)11-15(12-17(19)21)18-5-4-10-24-18/h4-10,12,16,19H,3,11H2,1-2H3.
What are the key properties of ethyl 6-(4-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
ethyl 6-(4-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-(4-methylphenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3897564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).