[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate

C23H21FN2O4S — CID 55374909

IUPAC[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)c2cccs2)cc1)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C23H21FN2O4S/c1-15(21(27)25-13-12-16-4-8-18(24)9-5-16)30-23(29)17-6-10-19(11-7-17)26-22(28)20-3-2-14-31-20/h2-11,14-15H,12-13H2,1H3,(H,25,27)(H,26,28)
InChIKeyNPBLBEBBLCKNRY-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.04
Rot. Bonds8

About [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate

[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate (PubChem CID 55374909) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
PubChem CID55374909
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)c2cccs2)cc1)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C23H21FN2O4S/c1-15(21(27)25-13-12-16-4-8-18(24)9-5-16)30-23(29)17-6-10-19(11-7-17)26-22(28)20-3-2-14-31-20/h2-11,14-15H,12-13H2,1H3,(H,25,27)(H,26,28)
InChIKeyNPBLBEBBLCKNRY-UHFFFAOYSA-N
XLogP4.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815289
propan-2-yl 4-(thiophene-2-carbonylamino)benzoate
CID 718334
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029169
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797320
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 27965444
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018515
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661645
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 55319814
[4-(thiophene-2-carbonylamino)phenyl] 3-(4-fluorophenyl)propanoate
CID 35624176
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 55374936
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-(thiophene-2-carbonylamino)benzoate
CID 18194139
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985937

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate (CID 55374909) is [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate is CC(OC(=O)c1ccc(NC(=O)c2cccs2)cc1)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
The InChIKey is NPBLBEBBLCKNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c1-15(21(27)25-13-12-16-4-8-18(24)9-5-16)30-23(29)17-6-10-19(11-7-17)26-22(28)20-3-2-14-31-20/h2-11,14-15H,12-13H2,1H3,(H,25,27)(H,26,28).
What are the key properties of [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate has a molecular weight of 440.50 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 55374909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).