(2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione

C16H14FNO4S — CID 142751396

IUPAC(2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione
SMILESCC(=O)[C@](F)(C(=O)c1cccs1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H14FNO4S/c1-11(19)16(17,15(20)14-8-5-9-23-14)13(10-18(21)22)12-6-3-2-4-7-12/h2-9,13H,10H2,1H3/t13-,16-/m1/s1
InChIKeyMSYJQYCTMQACSS-CZUORRHYSA-N
MW335.36 g/mol
LogP3.29
Rot. Bonds7

About (2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione

(2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione (PubChem CID 142751396) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is (2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione.

Molecular Properties

Compound Name(2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione
PubChem CID142751396
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Name(2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione
SMILESCC(=O)[C@](F)(C(=O)c1cccs1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H14FNO4S/c1-11(19)16(17,15(20)14-8-5-9-23-14)13(10-18(21)22)12-6-3-2-4-7-12/h2-9,13H,10H2,1H3/t13-,16-/m1/s1
InChIKeyMSYJQYCTMQACSS-CZUORRHYSA-N
XLogP3.29
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione?
The IUPAC name of (2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione (CID 142751396) is (2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione.
What is the SMILES notation for (2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione?
The canonical SMILES for (2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione is CC(=O)[C@](F)(C(=O)c1cccs1)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione?
The InChIKey is MSYJQYCTMQACSS-CZUORRHYSA-N. The full InChI is InChI=1S/C16H14FNO4S/c1-11(19)16(17,15(20)14-8-5-9-23-14)13(10-18(21)22)12-6-3-2-4-7-12/h2-9,13H,10H2,1H3/t13-,16-/m1/s1.
What are the key properties of (2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione?
(2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione has a molecular weight of 335.36 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione is sourced from PubChem (CID 142751396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).