5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione

C30H17F2NO2S — CID 129181510

IUPAC5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3cccc4ccccc34)s2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C30H17F2NO2S/c31-25-16-22-23(17-26(25)32)30(35)24(29(22)34)15-20-13-14-28(36-20)33(19-9-2-1-3-10-19)27-12-6-8-18-7-4-5-11-21(18)27/h1-17H
InChIKeyFNKYLGIGAILFAP-UHFFFAOYSA-N
MW493.53 g/mol
LogP8.11
Rot. Bonds4

About 5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione

5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 129181510) has the molecular formula C30H17F2NO2S and a molecular weight of 493.53 g/mol. Its IUPAC name is 5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID129181510
Molecular FormulaC30H17F2NO2S
Molecular Weight493.53 g/mol
Exact Mass493.09
IUPAC Name5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3cccc4ccccc34)s2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C30H17F2NO2S/c31-25-16-22-23(17-26(25)32)30(35)24(29(22)34)15-20-13-14-28(36-20)33(19-9-2-1-3-10-19)27-12-6-8-18-7-4-5-11-21(18)27/h1-17H
InChIKeyFNKYLGIGAILFAP-UHFFFAOYSA-N
XLogP8.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 58.11
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 5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione (CID 129181510) is 5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(N(c3ccccc3)c3cccc4ccccc34)s2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is FNKYLGIGAILFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17F2NO2S/c31-25-16-22-23(17-26(25)32)30(35)24(29(22)34)15-20-13-14-28(36-20)33(19-9-2-1-3-10-19)27-12-6-8-18-7-4-5-11-21(18)27/h1-17H.
What are the key properties of 5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 493.53 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 129181510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).