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

C21H22O3S — CID 99798640

IUPACethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1ccc(CC)cc1
InChIInChI=1S/C21H22O3S/c1-3-14-5-7-15(8-6-14)18-11-17(16-9-10-25-13-16)12-19(22)20(18)21(23)24-4-2/h5-10,12-13,18,20H,3-4,11H2,1-2H3/t18-,20-/m1/s1
InChIKeyDGVOKXURWLCPSB-UYAOXDASSA-N
MW354.47 g/mol
LogP4.63
Rot. Bonds5

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

ethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate (PubChem CID 99798640) has the molecular formula C21H22O3S and a molecular weight of 354.47 g/mol. Its IUPAC name is ethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate
PubChem CID99798640
Molecular FormulaC21H22O3S
Molecular Weight354.47 g/mol
Exact Mass354.13
IUPAC Nameethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1ccc(CC)cc1
InChIInChI=1S/C21H22O3S/c1-3-14-5-7-15(8-6-14)18-11-17(16-9-10-25-13-16)12-19(22)20(18)21(23)24-4-2/h5-10,12-13,18,20H,3-4,11H2,1-2H3/t18-,20-/m1/s1
InChIKeyDGVOKXURWLCPSB-UYAOXDASSA-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,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate
CID 99798552
ethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 124845326
ethyl 6-(4-ethylphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4610323
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99802055
ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 25362948
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600
ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3153501
ethyl (1S,6S)-6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7086230
ethyl (1S,6S)-4-(3,5-dimethoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 99798646
ethyl (1R,6R)-6-(4-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798543
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate (CID 99798640) is ethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1ccc(CC)cc1.
What is the InChIKey of ethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is DGVOKXURWLCPSB-UYAOXDASSA-N. The full InChI is InChI=1S/C21H22O3S/c1-3-14-5-7-15(8-6-14)18-11-17(16-9-10-25-13-16)12-19(22)20(18)21(23)24-4-2/h5-10,12-13,18,20H,3-4,11H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of ethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate?
ethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-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 (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 99798640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).