[(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone

C16H16N2O4S — CID 124607700

IUPAC[(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone
SMILESC[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])s2)[C@@H](c2ccccc2)CO1
InChIInChI=1S/C16H16N2O4S/c1-11-9-17(13(10-22-11)12-5-3-2-4-6-12)16(19)14-7-8-15(23-14)18(20)21/h2-8,11,13H,9-10H2,1H3/t11-,13+/m0/s1
InChIKeyOABLHNWMTKQFJI-WCQYABFASA-N
MW332.38 g/mol
LogP3.26
Rot. Bonds3

About [(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone

[(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 124607700) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is [(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID124607700
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name[(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone
SMILESC[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])s2)[C@@H](c2ccccc2)CO1
InChIInChI=1S/C16H16N2O4S/c1-11-9-17(13(10-22-11)12-5-3-2-4-6-12)16(19)14-7-8-15(23-14)18(20)21/h2-8,11,13H,9-10H2,1H3/t11-,13+/m0/s1
InChIKeyOABLHNWMTKQFJI-WCQYABFASA-N
XLogP3.26
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone (CID 124607700) is [(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone is C[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])s2)[C@@H](c2ccccc2)CO1.
What is the InChIKey of [(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is OABLHNWMTKQFJI-WCQYABFASA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-11-9-17(13(10-22-11)12-5-3-2-4-6-12)16(19)14-7-8-15(23-14)18(20)21/h2-8,11,13H,9-10H2,1H3/t11-,13+/m0/s1.
What are the key properties of [(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone?
[(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 332.38 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 124607700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).