ethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate

C14H15NO6S — CID 132540901

IUPACethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate
SMILESCCOC(=O)[C@@](C[N+](=O)[O-])(c1cccs1)[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C14H15NO6S/c1-3-20-12(17)14(9-15(18)19,10-5-4-8-22-10)13(2)7-6-11(16)21-13/h4-8H,3,9H2,1-2H3/t13-,14-/m1/s1
InChIKeyXBSZWPZLMSYXGU-ZIAGYGMSSA-N
MW325.34 g/mol
LogP1.70
Rot. Bonds6

About ethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate

ethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate (PubChem CID 132540901) has the molecular formula C14H15NO6S and a molecular weight of 325.34 g/mol. Its IUPAC name is ethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate
PubChem CID132540901
Molecular FormulaC14H15NO6S
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Nameethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate
SMILESCCOC(=O)[C@@](C[N+](=O)[O-])(c1cccs1)[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C14H15NO6S/c1-3-20-12(17)14(9-15(18)19,10-5-4-8-22-10)13(2)7-6-11(16)21-13/h4-8H,3,9H2,1-2H3/t13-,14-/m1/s1
InChIKeyXBSZWPZLMSYXGU-ZIAGYGMSSA-N
XLogP1.70
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate?
The IUPAC name of ethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate (CID 132540901) is ethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate is CCOC(=O)[C@@](C[N+](=O)[O-])(c1cccs1)[C@@]1(C)C=CC(=O)O1.
What is the InChIKey of ethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate?
The InChIKey is XBSZWPZLMSYXGU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H15NO6S/c1-3-20-12(17)14(9-15(18)19,10-5-4-8-22-10)13(2)7-6-11(16)21-13/h4-8H,3,9H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of ethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate?
ethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate has a molecular weight of 325.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 132540901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).