[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate

C25H23FN2O6S — CID 27350415

IUPAC[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)s1
InChIInChI=1S/C25H23FN2O6S/c1-16(29)27-13-12-17-10-11-23(35-17)21(30)14-34-25(32)18-6-2-5-9-22(18)33-15-24(31)28-20-8-4-3-7-19(20)26/h2-11H,12-15H2,1H3,(H,27,29)(H,28,31)
InChIKeyMJOVRYSNVNGOFP-UHFFFAOYSA-N
MW498.53 g/mol
LogP3.62
Rot. Bonds11

About [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate (PubChem CID 27350415) has the molecular formula C25H23FN2O6S and a molecular weight of 498.53 g/mol. Its IUPAC name is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
PubChem CID27350415
Molecular FormulaC25H23FN2O6S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)s1
InChIInChI=1S/C25H23FN2O6S/c1-16(29)27-13-12-17-10-11-23(35-17)21(30)14-34-25(32)18-6-2-5-9-22(18)33-15-24(31)28-20-8-4-3-7-19(20)26/h2-11H,12-15H2,1H3,(H,27,29)(H,28,31)
InChIKeyMJOVRYSNVNGOFP-UHFFFAOYSA-N
XLogP3.62
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-phenylmethoxybenzoate
CID 27312952
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 18100897
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-methylbenzoate
CID 27312891
butyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 33395881
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 43023216
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30973767
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46645492
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 27316155
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 8521287
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 30553551
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 46645086
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 27013528

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
The IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate (CID 27350415) is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate is CC(=O)NCCc1ccc(C(=O)COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)s1.
What is the InChIKey of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
The InChIKey is MJOVRYSNVNGOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O6S/c1-16(29)27-13-12-17-10-11-23(35-17)21(30)14-34-25(32)18-6-2-5-9-22(18)33-15-24(31)28-20-8-4-3-7-19(20)26/h2-11H,12-15H2,1H3,(H,27,29)(H,28,31).
What are the key properties of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate has a molecular weight of 498.53 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 27350415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).