4,5,6,7-tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione

C21H7F4NO3S — CID 168736199

IUPAC4,5,6,7-tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4ccccc4)cc3o2)C(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C21H7F4NO3S/c22-15-13-14(16(23)18(25)17(15)24)20(28)9(19(13)27)6-12-26-21-10(29-12)7-11(30-21)8-4-2-1-3-5-8/h1-7H
InChIKeyLVXQEUXISBMLAA-UHFFFAOYSA-N
MW429.35 g/mol
LogP5.58
Rot. Bonds2

About 4,5,6,7-tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione

4,5,6,7-tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione (PubChem CID 168736199) has the molecular formula C21H7F4NO3S and a molecular weight of 429.35 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione
PubChem CID168736199
Molecular FormulaC21H7F4NO3S
Molecular Weight429.35 g/mol
Exact Mass429.01
IUPAC Name4,5,6,7-tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4ccccc4)cc3o2)C(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C21H7F4NO3S/c22-15-13-14(16(23)18(25)17(15)24)20(28)9(19(13)27)6-12-26-21-10(29-12)7-11(30-21)8-4-2-1-3-5-8/h1-7H
InChIKeyLVXQEUXISBMLAA-UHFFFAOYSA-N
XLogP5.58
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.35
LogP ≤ 55.58
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': '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-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione?
The IUPAC name of 4,5,6,7-tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione (CID 168736199) is 4,5,6,7-tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione is O=C1C(=Cc2nc3sc(-c4ccccc4)cc3o2)C(=O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 4,5,6,7-tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione?
The InChIKey is LVXQEUXISBMLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H7F4NO3S/c22-15-13-14(16(23)18(25)17(15)24)20(28)9(19(13)27)6-12-26-21-10(29-12)7-11(30-21)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 4,5,6,7-tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione?
4,5,6,7-tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione has a molecular weight of 429.35 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 168736199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).