4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione

C26H13F4NO2S — CID 58203048

IUPAC4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)s2)C(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C26H13F4NO2S/c27-21-19-20(22(28)24(30)23(21)29)26(33)17(25(19)32)13-16-11-12-18(34-16)31(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13H
InChIKeyLNYHPMUIHLNLRE-UHFFFAOYSA-N
MW479.45 g/mol
LogP7.24
Rot. Bonds4

About 4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione

4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 58203048) has the molecular formula C26H13F4NO2S and a molecular weight of 479.45 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID58203048
Molecular FormulaC26H13F4NO2S
Molecular Weight479.45 g/mol
Exact Mass479.06
IUPAC Name4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)s2)C(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C26H13F4NO2S/c27-21-19-20(22(28)24(30)23(21)29)26(33)17(25(19)32)13-16-11-12-18(34-16)31(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13H
InChIKeyLNYHPMUIHLNLRE-UHFFFAOYSA-N
XLogP7.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione (CID 58203048) is 4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)s2)C(=O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is LNYHPMUIHLNLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13F4NO2S/c27-21-19-20(22(28)24(30)23(21)29)26(33)17(25(19)32)13-16-11-12-18(34-16)31(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13H.
What are the key properties of 4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 479.45 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 58203048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).