ethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate

C22H24F2O3S — CID 58337802

IUPACethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CCCCC2)csc1CC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C22H24F2O3S/c1-2-27-22(26)21-17(15-6-4-3-5-7-15)13-28-20(21)12-16(25)10-14-8-9-18(23)19(24)11-14/h8-9,11,13,15H,2-7,10,12H2,1H3
InChIKeyIPTRIQOJSKHGNH-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.61
Rot. Bonds7

About ethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate

ethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate (PubChem CID 58337802) has the molecular formula C22H24F2O3S and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate
PubChem CID58337802
Molecular FormulaC22H24F2O3S
Molecular Weight406.49 g/mol
Exact Mass406.14
IUPAC Nameethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CCCCC2)csc1CC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C22H24F2O3S/c1-2-27-22(26)21-17(15-6-4-3-5-7-15)13-28-20(21)12-16(25)10-14-8-9-18(23)19(24)11-14/h8-9,11,13,15H,2-7,10,12H2,1H3
InChIKeyIPTRIQOJSKHGNH-UHFFFAOYSA-N
XLogP5.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate (CID 58337802) is ethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate is CCOC(=O)c1c(C2CCCCC2)csc1CC(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of ethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate?
The InChIKey is IPTRIQOJSKHGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O3S/c1-2-27-22(26)21-17(15-6-4-3-5-7-15)13-28-20(21)12-16(25)10-14-8-9-18(23)19(24)11-14/h8-9,11,13,15H,2-7,10,12H2,1H3.
What are the key properties of ethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate?
ethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclohexyl-2-[3-(3,4-difluorophenyl)-2-oxopropyl]thiophene-3-carboxylate is sourced from PubChem (CID 58337802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).