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

C20H20O4S — CID 41130408

IUPACethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1cccs1
InChIInChI=1S/C20H20O4S/c1-3-24-20(22)19-16(18-5-4-10-25-18)11-14(12-17(19)21)13-6-8-15(23-2)9-7-13/h4-10,12,16,19H,3,11H2,1-2H3/t16-,19+/m1/s1
InChIKeyGAGLPAKUZBANTI-APWZRJJASA-N
MW356.44 g/mol
LogP4.08
Rot. Bonds5

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

ethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 41130408) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is ethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID41130408
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Nameethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1cccs1
InChIInChI=1S/C20H20O4S/c1-3-24-20(22)19-16(18-5-4-10-25-18)11-14(12-17(19)21)13-6-8-15(23-2)9-7-13/h4-10,12,16,19H,3,11H2,1-2H3/t16-,19+/m1/s1
InChIKeyGAGLPAKUZBANTI-APWZRJJASA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 124845326
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 (1R,6S)-6-(2-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124887697
ethyl (1R,6R)-6-(4-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798543
ethyl 6-[4-[2-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxocyclohexyl]phenyl]-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 53361110
ethyl (1S,6S)-6-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124888463
ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 139245873
ethyl (1S,6S)-4-(3,5-dimethoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 99798646
ethyl 4-(furan-2-yl)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3250968
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl 6-(3-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 86820216
ethyl (1R,6S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798625

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate (CID 41130408) is ethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1cccs1.
What is the InChIKey of ethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is GAGLPAKUZBANTI-APWZRJJASA-N. The full InChI is InChI=1S/C20H20O4S/c1-3-24-20(22)19-16(18-5-4-10-25-18)11-14(12-17(19)21)13-6-8-15(23-2)9-7-13/h4-10,12,16,19H,3,11H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of ethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
ethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 41130408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).