[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate

C16H16N2O5S — CID 7861002

IUPAC[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate
SMILESC[C@@H](CNC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C16H16N2O5S/c1-11(12-5-3-2-4-6-12)9-17-14(19)10-23-16(20)13-7-8-15(24-13)18(21)22/h2-8,11H,9-10H2,1H3,(H,17,19)/t11-/m0/s1
InChIKeyJKOGXGIOJXNBFM-NSHDSACASA-N
MW348.38 g/mol
LogP2.73
Rot. Bonds7

About [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate

[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 7861002) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate
PubChem CID7861002
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate
SMILESC[C@@H](CNC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C16H16N2O5S/c1-11(12-5-3-2-4-6-12)9-17-14(19)10-23-16(20)13-7-8-15(24-13)18(21)22/h2-8,11H,9-10H2,1H3,(H,17,19)/t11-/m0/s1
InChIKeyJKOGXGIOJXNBFM-NSHDSACASA-N
XLogP2.73
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.73
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

[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 3303189
[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4651019
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7861193
[2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 2612182
[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364308
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 7459085
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708237
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-methylbenzoate
CID 7971711
[2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4843131
[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 18076013
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860965
[2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 9364395

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate (CID 7861002) is [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate is C[C@@H](CNC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is JKOGXGIOJXNBFM-NSHDSACASA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-11(12-5-3-2-4-6-12)9-17-14(19)10-23-16(20)13-7-8-15(24-13)18(21)22/h2-8,11H,9-10H2,1H3,(H,17,19)/t11-/m0/s1.
What are the key properties of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate?
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 7861002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).