ethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate

C23H27NO3S — CID 3282432

IUPACethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C23H27NO3S/c1-4-24(5-2)18-11-9-16(10-12-18)19-14-17(21-8-7-13-28-21)15-20(25)22(19)23(26)27-6-3/h7-13,15,19,22H,4-6,14H2,1-3H3
InChIKeyQCEMVYNWWFXSDK-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.91
Rot. Bonds7

About ethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate

ethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 3282432) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is ethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID3282432
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Nameethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C23H27NO3S/c1-4-24(5-2)18-11-9-16(10-12-18)19-14-17(21-8-7-13-28-21)15-20(25)22(19)23(26)27-6-3/h7-13,15,19,22H,4-6,14H2,1-3H3
InChIKeyQCEMVYNWWFXSDK-UHFFFAOYSA-N
XLogP4.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate (CID 3282432) is ethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccc(N(CC)CC)cc1.
What is the InChIKey of ethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is QCEMVYNWWFXSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-4-24(5-2)18-11-9-16(10-12-18)19-14-17(21-8-7-13-28-21)15-20(25)22(19)23(26)27-6-3/h7-13,15,19,22H,4-6,14H2,1-3H3.
What are the key properties of ethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
ethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3282432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).