[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate

C18H17F2NO5S — CID 18123290

IUPAC[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OCC(=O)NCCc2ccc(OC(F)F)cc2)s1
InChIInChI=1S/C18H17F2NO5S/c1-11(22)14-6-7-15(27-14)17(24)25-10-16(23)21-9-8-12-2-4-13(5-3-12)26-18(19)20/h2-7,18H,8-10H2,1H3,(H,21,23)
InChIKeyDBUYBZCCKJGYEJ-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.07
Rot. Bonds9

About [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate (PubChem CID 18123290) has the molecular formula C18H17F2NO5S and a molecular weight of 397.40 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate
PubChem CID18123290
Molecular FormulaC18H17F2NO5S
Molecular Weight397.40 g/mol
Exact Mass397.08
IUPAC Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OCC(=O)NCCc2ccc(OC(F)F)cc2)s1
InChIInChI=1S/C18H17F2NO5S/c1-11(22)14-6-7-15(27-14)17(24)25-10-16(23)21-9-8-12-2-4-13(5-3-12)26-18(19)20/h2-7,18H,8-10H2,1H3,(H,21,23)
InChIKeyDBUYBZCCKJGYEJ-UHFFFAOYSA-N
XLogP3.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 60672445
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387185
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 9019272
4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015453
2-(2-aminoethoxy)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 79473444
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198602
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 55397617
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609921
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 35210031
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201386
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847365
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405530

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate?
The IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate (CID 18123290) is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate is CC(=O)c1ccc(C(=O)OCC(=O)NCCc2ccc(OC(F)F)cc2)s1.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate?
The InChIKey is DBUYBZCCKJGYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO5S/c1-11(22)14-6-7-15(27-14)17(24)25-10-16(23)21-9-8-12-2-4-13(5-3-12)26-18(19)20/h2-7,18H,8-10H2,1H3,(H,21,23).
What are the key properties of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate?
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate has a molecular weight of 397.40 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate is sourced from PubChem (CID 18123290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).