3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene

C29H19FO2S — CID 19925973

IUPAC3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene
SMILESFc1ccccc1S1(c2cc3ccccc3o2)C=Cc2c1ccc1c2C=C2C=CC=CC2O1
InChIInChI=1S/C29H19FO2S/c30-23-9-3-6-12-28(23)33(29-18-20-8-2-5-11-25(20)32-29)16-15-21-22-17-19-7-1-4-10-24(19)31-26(22)13-14-27(21)33/h1-18,24H
InChIKeyKBNZUGQETLACNS-UHFFFAOYSA-N
MW450.53 g/mol
LogP8.11
Rot. Bonds2

About 3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene

3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene (PubChem CID 19925973) has the molecular formula C29H19FO2S and a molecular weight of 450.53 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene
PubChem CID19925973
Molecular FormulaC29H19FO2S
Molecular Weight450.53 g/mol
Exact Mass450.11
IUPAC Name3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene
SMILESFc1ccccc1S1(c2cc3ccccc3o2)C=Cc2c1ccc1c2C=C2C=CC=CC2O1
InChIInChI=1S/C29H19FO2S/c30-23-9-3-6-12-28(23)33(29-18-20-8-2-5-11-25(20)32-29)16-15-21-22-17-19-7-1-4-10-24(19)31-26(22)13-14-27(21)33/h1-18,24H
InChIKeyKBNZUGQETLACNS-UHFFFAOYSA-N
XLogP8.11
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene?
The IUPAC name of 3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene (CID 19925973) is 3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene?
The canonical SMILES for 3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene is Fc1ccccc1S1(c2cc3ccccc3o2)C=Cc2c1ccc1c2C=C2C=CC=CC2O1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene?
The InChIKey is KBNZUGQETLACNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19FO2S/c30-23-9-3-6-12-28(23)33(29-18-20-8-2-5-11-25(20)32-29)16-15-21-22-17-19-7-1-4-10-24(19)31-26(22)13-14-27(21)33/h1-18,24H.
What are the key properties of 3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene?
3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene has a molecular weight of 450.53 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-3-(2-fluorophenyl)-6aH-thieno[3,2-a]xanthene is sourced from PubChem (CID 19925973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).