3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide

C24H20FNO3S2 — CID 143941089

IUPAC3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide
SMILESCS(=O)(=O)C1=CC(Cc2cc3cccc(-c4cccc(C(N)=O)c4)c3s2)=CC(F)=CC1
InChIInChI=1S/C24H20FNO3S2/c1-31(28,29)21-9-8-19(25)10-15(12-21)11-20-14-17-5-3-7-22(23(17)30-20)16-4-2-6-18(13-16)24(26)27/h2-8,10,12-14H,9,11H2,1H3,(H2,26,27)
InChIKeyBVEAMRJIPUIMGP-UHFFFAOYSA-N
MW453.56 g/mol
LogP5.32
Rot. Bonds5

About 3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide

3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 143941089) has the molecular formula C24H20FNO3S2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound Name3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID143941089
Molecular FormulaC24H20FNO3S2
Molecular Weight453.56 g/mol
Exact Mass453.09
IUPAC Name3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide
SMILESCS(=O)(=O)C1=CC(Cc2cc3cccc(-c4cccc(C(N)=O)c4)c3s2)=CC(F)=CC1
InChIInChI=1S/C24H20FNO3S2/c1-31(28,29)21-9-8-19(25)10-15(12-21)11-20-14-17-5-3-7-22(23(17)30-20)16-4-2-6-18(13-16)24(26)27/h2-8,10,12-14H,9,11H2,1H3,(H2,26,27)
InChIKeyBVEAMRJIPUIMGP-UHFFFAOYSA-N
XLogP5.32
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide 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 3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of 3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide (CID 143941089) is 3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for 3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for 3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide is CS(=O)(=O)C1=CC(Cc2cc3cccc(-c4cccc(C(N)=O)c4)c3s2)=CC(F)=CC1.
What is the InChIKey of 3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is BVEAMRJIPUIMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO3S2/c1-31(28,29)21-9-8-19(25)10-15(12-21)11-20-14-17-5-3-7-22(23(17)30-20)16-4-2-6-18(13-16)24(26)27/h2-8,10,12-14H,9,11H2,1H3,(H2,26,27).
What are the key properties of 3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide?
3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 453.56 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-fluoro-6-methylsulfonylcyclohepta-1,3,6-trien-1-yl)methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 143941089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).