1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole

C22H14FNO2S2 — CID 118382782

IUPAC1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2ccc3sccc3c2)c2ccc(F)cc21
InChIInChI=1S/C22H14FNO2S2/c23-17-7-8-19-20(15-6-9-22-16(12-15)10-11-27-22)14-24(21(19)13-17)28(25,26)18-4-2-1-3-5-18/h1-14H
InChIKeyWXCFHJLOTYPDDP-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.90
Rot. Bonds3

About 1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole

1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole (PubChem CID 118382782) has the molecular formula C22H14FNO2S2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole
PubChem CID118382782
Molecular FormulaC22H14FNO2S2
Molecular Weight407.49 g/mol
Exact Mass407.04
IUPAC Name1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2ccc3sccc3c2)c2ccc(F)cc21
InChIInChI=1S/C22H14FNO2S2/c23-17-7-8-19-20(15-6-9-22-16(12-15)10-11-27-22)14-24(21(19)13-17)28(25,26)18-4-2-1-3-5-18/h1-14H
InChIKeyWXCFHJLOTYPDDP-UHFFFAOYSA-N
XLogP5.90
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole?
The IUPAC name of 1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole (CID 118382782) is 1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole is O=S(=O)(c1ccccc1)n1cc(-c2ccc3sccc3c2)c2ccc(F)cc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole?
The InChIKey is WXCFHJLOTYPDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FNO2S2/c23-17-7-8-19-20(15-6-9-22-16(12-15)10-11-27-22)14-24(21(19)13-17)28(25,26)18-4-2-1-3-5-18/h1-14H.
What are the key properties of 1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole?
1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole has a molecular weight of 407.49 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(1-benzothiophen-5-yl)-6-fluoroindole is sourced from PubChem (CID 118382782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).