2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione

C27H14F2N2O2S — CID 168736136

IUPAC2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4ccccc4)cc3n2-c2ccccc2)C(=O)c2c(F)ccc(F)c21
InChIInChI=1S/C27H14F2N2O2S/c28-18-11-12-19(29)24-23(18)25(32)17(26(24)33)13-22-30-27-20(31(22)16-9-5-2-6-10-16)14-21(34-27)15-7-3-1-4-8-15/h1-14H
InChIKeyVRDQURLVYCJZGK-UHFFFAOYSA-N
MW468.48 g/mol
LogP6.49
Rot. Bonds3

About 2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione

2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione (PubChem CID 168736136) has the molecular formula C27H14F2N2O2S and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione
PubChem CID168736136
Molecular FormulaC27H14F2N2O2S
Molecular Weight468.48 g/mol
Exact Mass468.07
IUPAC Name2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4ccccc4)cc3n2-c2ccccc2)C(=O)c2c(F)ccc(F)c21
InChIInChI=1S/C27H14F2N2O2S/c28-18-11-12-19(29)24-23(18)25(32)17(26(24)33)13-22-30-27-20(31(22)16-9-5-2-6-10-16)14-21(34-27)15-7-3-1-4-8-15/h1-14H
InChIKeyVRDQURLVYCJZGK-UHFFFAOYSA-N
XLogP6.49
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735825
2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735412
2-[[5-phenyl-1-(4-trimethylsilylphenyl)thieno[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736033
4-[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile
CID 170174815
2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170174804
4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile
CID 170174823
(5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 168735450
(2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile
CID 168735635
(5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 168735544
(2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one
CID 170174838
2-[(2-naphthalen-2-yl-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736031
2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735600

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione?
The IUPAC name of 2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione (CID 168736136) is 2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione?
The canonical SMILES for 2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione is O=C1C(=Cc2nc3sc(-c4ccccc4)cc3n2-c2ccccc2)C(=O)c2c(F)ccc(F)c21.
What is the InChIKey of 2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione?
The InChIKey is VRDQURLVYCJZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F2N2O2S/c28-18-11-12-19(29)24-23(18)25(32)17(26(24)33)13-22-30-27-20(31(22)16-9-5-2-6-10-16)14-21(34-27)15-7-3-1-4-8-15/h1-14H.
What are the key properties of 2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione?
2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione has a molecular weight of 468.48 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione is sourced from PubChem (CID 168736136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).