(2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione

C30H18FNO2S — CID 129181512

IUPAC(2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1/C(=C\c2ccc(N(c3ccccc3)c3cccc4ccccc34)s2)C(=O)c2cc(F)ccc21
InChIInChI=1S/C30H18FNO2S/c31-20-13-15-24-25(17-20)30(34)26(29(24)33)18-22-14-16-28(35-22)32(21-9-2-1-3-10-21)27-12-6-8-19-7-4-5-11-23(19)27/h1-18H/b26-18+
InChIKeyIJLQTVCLGDWCED-NLRVBDNBSA-N
MW475.54 g/mol
LogP7.97
Rot. Bonds4

About (2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione

(2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 129181512) has the molecular formula C30H18FNO2S and a molecular weight of 475.54 g/mol. Its IUPAC name is (2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name(2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID129181512
Molecular FormulaC30H18FNO2S
Molecular Weight475.54 g/mol
Exact Mass475.10
IUPAC Name(2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1/C(=C\c2ccc(N(c3ccccc3)c3cccc4ccccc34)s2)C(=O)c2cc(F)ccc21
InChIInChI=1S/C30H18FNO2S/c31-20-13-15-24-25(17-20)30(34)26(29(24)33)18-22-14-16-28(35-22)32(21-9-2-1-3-10-21)27-12-6-8-19-7-4-5-11-23(19)27/h1-18H/b26-18+
InChIKeyIJLQTVCLGDWCED-NLRVBDNBSA-N
XLogP7.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 57.97
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': '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 (2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of (2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione (CID 129181512) is (2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for (2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for (2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione is O=C1/C(=C\c2ccc(N(c3ccccc3)c3cccc4ccccc34)s2)C(=O)c2cc(F)ccc21.
What is the InChIKey of (2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is IJLQTVCLGDWCED-NLRVBDNBSA-N. The full InChI is InChI=1S/C30H18FNO2S/c31-20-13-15-24-25(17-20)30(34)26(29(24)33)18-22-14-16-28(35-22)32(21-9-2-1-3-10-21)27-12-6-8-19-7-4-5-11-23(19)27/h1-18H/b26-18+.
What are the key properties of (2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
(2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 475.54 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-fluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 129181512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).