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

C19H17FO3S — CID 99798552

IUPACethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C19H17FO3S/c1-2-23-19(22)18-16(12-4-3-5-15(20)8-12)9-14(10-17(18)21)13-6-7-24-11-13/h3-8,10-11,16,18H,2,9H2,1H3/t16-,18-/m0/s1
InChIKeyRTOKJBUJALOTRM-WMZOPIPTSA-N
MW344.41 g/mol
LogP4.21
Rot. Bonds4

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

ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate (PubChem CID 99798552) has the molecular formula C19H17FO3S and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate
PubChem CID99798552
Molecular FormulaC19H17FO3S
Molecular Weight344.41 g/mol
Exact Mass344.09
IUPAC Nameethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C19H17FO3S/c1-2-23-19(22)18-16(12-4-3-5-15(20)8-12)9-14(10-17(18)21)13-6-7-24-11-13/h3-8,10-11,16,18H,2,9H2,1H3/t16-,18-/m0/s1
InChIKeyRTOKJBUJALOTRM-WMZOPIPTSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.21
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-2-ylcyclohex-3-ene-1-carboxylate
CID 41098744
ethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate
CID 99798640
ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801492
ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 5173480
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate
CID 11212031
ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3153501
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
ethyl (1S,6R)-4-(3,5-dimethoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798518
ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 100766610
ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 139245873

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate (CID 99798552) is ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1cccc(F)c1.
What is the InChIKey of ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is RTOKJBUJALOTRM-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H17FO3S/c1-2-23-19(22)18-16(12-4-3-5-15(20)8-12)9-14(10-17(18)21)13-6-7-24-11-13/h3-8,10-11,16,18H,2,9H2,1H3/t16-,18-/m0/s1.
What are the key properties of ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate?
ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 99798552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).