[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate

C13H11NO4S — CID 9364308

IUPAC[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C13H11NO4S/c1-9(10-5-3-2-4-6-10)18-13(15)11-7-8-12(19-11)14(16)17/h2-9H,1H3/t9-/m1/s1
InChIKeyPIVOMYQQZKLYNO-SECBINFHSA-N
MW277.30 g/mol
LogP3.57
Rot. Bonds4

About [(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate

[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 9364308) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
PubChem CID9364308
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C13H11NO4S/c1-9(10-5-3-2-4-6-10)18-13(15)11-7-8-12(19-11)14(16)17/h2-9H,1H3/t9-/m1/s1
InChIKeyPIVOMYQQZKLYNO-SECBINFHSA-N
XLogP3.57
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 9364362
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364406
[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 18076013
[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 3303189
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate
CID 7861002
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459051
N-benzhydryl-5-nitrothiophene-2-carboxamide
CID 2713445
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 41324058
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7861077
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459055
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 7459085
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860985

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate (CID 9364308) is [(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate is C[C@@H](OC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is PIVOMYQQZKLYNO-SECBINFHSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-9(10-5-3-2-4-6-10)18-13(15)11-7-8-12(19-11)14(16)17/h2-9H,1H3/t9-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate?
[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 9364308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).