[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate

C25H24N2O5S — CID 43029169

IUPAC[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C25H24N2O5S/c1-15(2)23(29)26-19-10-6-17(7-11-19)22(28)16(3)32-25(31)18-8-12-20(13-9-18)27-24(30)21-5-4-14-33-21/h4-16H,1-3H3,(H,26,29)(H,27,30)
InChIKeyFFOUJEBSIGDSIU-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.02
Rot. Bonds8

About [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate (PubChem CID 43029169) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
PubChem CID43029169
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C25H24N2O5S/c1-15(2)23(29)26-19-10-6-17(7-11-19)22(28)16(3)32-25(31)18-8-12-20(13-9-18)27-24(30)21-5-4-14-33-21/h4-16H,1-3H3,(H,26,29)(H,27,30)
InChIKeyFFOUJEBSIGDSIU-UHFFFAOYSA-N
XLogP5.02
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 42122098
propan-2-yl 4-(thiophene-2-carbonylamino)benzoate
CID 718334
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 27965444
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815289
[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
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 55374909
N-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]thiophene-2-carboxamide
CID 19645060
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 43015410
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate
CID 46812053
N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
CID 2224786
N-[[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 46485056

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate (CID 43029169) is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate is CC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1.
What is the InChIKey of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
The InChIKey is FFOUJEBSIGDSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-15(2)23(29)26-19-10-6-17(7-11-19)22(28)16(3)32-25(31)18-8-12-20(13-9-18)27-24(30)21-5-4-14-33-21/h4-16H,1-3H3,(H,26,29)(H,27,30).
What are the key properties of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate has a molecular weight of 464.54 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 43029169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).