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

C21H22O3S — CID 124845326

IUPACethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccc(CC)cc2)C[C@@H]1c1cccs1
InChIInChI=1S/C21H22O3S/c1-3-14-7-9-15(10-8-14)16-12-17(19-6-5-11-25-19)20(18(22)13-16)21(23)24-4-2/h5-11,13,17,20H,3-4,12H2,1-2H3/t17-,20+/m1/s1
InChIKeyHLDBHDBDJVXUNV-XLIONFOSSA-N
MW354.47 g/mol
LogP4.63
Rot. Bonds5

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

ethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 124845326) has the molecular formula C21H22O3S and a molecular weight of 354.47 g/mol. Its IUPAC name is ethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID124845326
Molecular FormulaC21H22O3S
Molecular Weight354.47 g/mol
Exact Mass354.13
IUPAC Nameethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccc(CC)cc2)C[C@@H]1c1cccs1
InChIInChI=1S/C21H22O3S/c1-3-14-7-9-15(10-8-14)16-12-17(19-6-5-11-25-19)20(18(22)13-16)21(23)24-4-2/h5-11,13,17,20H,3-4,12H2,1-2H3/t17-,20+/m1/s1
InChIKeyHLDBHDBDJVXUNV-XLIONFOSSA-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'}

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Related Compounds

ethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 41130408
ethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate
CID 99798640
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 41098744
ethyl (1R,6R)-4-(4-fluorophenyl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 41098733
ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3373639
ethyl 6-(4-ethylphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4610323
ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3153501
ethyl (4R,6R,7R)-4-(4-ethylphenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331275
ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 25362948
ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99802055
ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate
CID 11212031

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate (CID 124845326) is ethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(CC)cc2)C[C@@H]1c1cccs1.
What is the InChIKey of ethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is HLDBHDBDJVXUNV-XLIONFOSSA-N. The full InChI is InChI=1S/C21H22O3S/c1-3-14-7-9-15(10-8-14)16-12-17(19-6-5-11-25-19)20(18(22)13-16)21(23)24-4-2/h5-11,13,17,20H,3-4,12H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of ethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
ethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-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 (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 124845326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).