2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione

C22H14FN3O5S — CID 6617946

IUPAC2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C2c2cccs2)cc1F
InChIInChI=1S/C22H14FN3O5S/c1-11-7-8-12(10-14(11)23)24-18(16-6-3-9-32-16)19(22(24)29)25-20(27)13-4-2-5-15(26(30)31)17(13)21(25)28/h2-10,18-19H,1H3
InChIKeyHEFMLRZWPGSMRR-UHFFFAOYSA-N
MW451.44 g/mol
LogP3.86
Rot. Bonds4

About 2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione

2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione (PubChem CID 6617946) has the molecular formula C22H14FN3O5S and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione
PubChem CID6617946
Molecular FormulaC22H14FN3O5S
Molecular Weight451.44 g/mol
Exact Mass451.06
IUPAC Name2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C2c2cccs2)cc1F
InChIInChI=1S/C22H14FN3O5S/c1-11-7-8-12(10-14(11)23)24-18(16-6-3-9-32-16)19(22(24)29)25-20(27)13-4-2-5-15(26(30)31)17(13)21(25)28/h2-10,18-19H,1H3
InChIKeyHEFMLRZWPGSMRR-UHFFFAOYSA-N
XLogP3.86
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione (CID 6617946) is 2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione is Cc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C2c2cccs2)cc1F.
What is the InChIKey of 2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The InChIKey is HEFMLRZWPGSMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O5S/c1-11-7-8-12(10-14(11)23)24-18(16-6-3-9-32-16)19(22(24)29)25-20(27)13-4-2-5-15(26(30)31)17(13)21(25)28/h2-10,18-19H,1H3.
What are the key properties of 2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione?
2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 451.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 6617946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).