[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate

C15H14N2O5S — CID 18076013

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NCc1ccccc1
InChIInChI=1S/C15H14N2O5S/c1-10(14(18)16-9-11-5-3-2-4-6-11)22-15(19)12-7-8-13(23-12)17(20)21/h2-8,10H,9H2,1H3,(H,16,18)
InChIKeyBJMZZJUSWPFGRU-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.52
Rot. Bonds6

About [1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate

[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (PubChem CID 18076013) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
PubChem CID18076013
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NCc1ccccc1
InChIInChI=1S/C15H14N2O5S/c1-10(14(18)16-9-11-5-3-2-4-6-11)22-15(19)12-7-8-13(23-12)17(20)21/h2-8,10H,9H2,1H3,(H,16,18)
InChIKeyBJMZZJUSWPFGRU-UHFFFAOYSA-N
XLogP2.52
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459051
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 9364362
[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4651019
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 41324058
[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364308
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
CID 18123327
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459048
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148855
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148869

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (CID 18076013) is [1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is CC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The InChIKey is BJMZZJUSWPFGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-10(14(18)16-9-11-5-3-2-4-6-11)22-15(19)12-7-8-13(23-12)17(20)21/h2-8,10H,9H2,1H3,(H,16,18).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate has a molecular weight of 334.35 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 18076013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).