ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate

C17H15BrO4S — CID 46237325

IUPACethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2sccc2Br)CC1c1ccco1
InChIInChI=1S/C17H15BrO4S/c1-2-21-17(20)15-11(14-4-3-6-22-14)8-10(9-13(15)19)16-12(18)5-7-23-16/h3-7,9,11,15H,2,8H2,1H3
InChIKeyVIECUHPYITXXAS-UHFFFAOYSA-N
MW395.27 g/mol
LogP4.42
Rot. Bonds4

About ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 46237325) has the molecular formula C17H15BrO4S and a molecular weight of 395.27 g/mol. Its IUPAC name is ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID46237325
Molecular FormulaC17H15BrO4S
Molecular Weight395.27 g/mol
Exact Mass393.99
IUPAC Nameethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2sccc2Br)CC1c1ccco1
InChIInChI=1S/C17H15BrO4S/c1-2-21-17(20)15-11(14-4-3-6-22-14)8-10(9-13(15)19)16-12(18)5-7-23-16/h3-7,9,11,15H,2,8H2,1H3
InChIKeyVIECUHPYITXXAS-UHFFFAOYSA-N
XLogP4.42
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.42
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 (1R,6R)-4-(4-fluorophenyl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 41098733
ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 1045263
ethyl 6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4215211
methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 51970580
ethyl 6-(4-ethylphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4610323
ethyl 4-(furan-2-yl)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3250968
ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801475
ethyl (1S,6R)-6-(2,4-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801471
ethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 124845326
ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3153501
ethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 41130408
ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 41098744

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate (CID 46237325) is ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2sccc2Br)CC1c1ccco1.
What is the InChIKey of ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is VIECUHPYITXXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO4S/c1-2-21-17(20)15-11(14-4-3-6-22-14)8-10(9-13(15)19)16-12(18)5-7-23-16/h3-7,9,11,15H,2,8H2,1H3.
What are the key properties of ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 395.27 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromothiophen-2-yl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 46237325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).