2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

C20H20O3S2 — CID 58144813

IUPAC2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3ccsc3c2)cc1
InChIInChI=1S/C20H20O3S2/c1-14(2)25(22,23)13-15-3-6-17(7-4-15)19(21)11-16-5-8-18-9-10-24-20(18)12-16/h3-10,12,14H,11,13H2,1-2H3
InChIKeyIVUILHYGXOYYGL-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.65
Rot. Bonds6

About 2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (PubChem CID 58144813) has the molecular formula C20H20O3S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
PubChem CID58144813
Molecular FormulaC20H20O3S2
Molecular Weight372.51 g/mol
Exact Mass372.09
IUPAC Name2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3ccsc3c2)cc1
InChIInChI=1S/C20H20O3S2/c1-14(2)25(22,23)13-15-3-6-17(7-4-15)19(21)11-16-5-8-18-9-10-24-20(18)12-16/h3-10,12,14H,11,13H2,1-2H3
InChIKeyIVUILHYGXOYYGL-UHFFFAOYSA-N
XLogP4.65
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145094
2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144991
2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58143714
2-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145705
4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide
CID 58143729
2-(4,7-dimethyl-1,3-benzothiazol-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145593
3-methyl-5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide
CID 58145503
2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145169
2-cyclopropyl-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145595
1-(1-benzothiophen-6-yl)-2-bromopropan-1-one
CID 168763973
2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143898
2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145036

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The IUPAC name of 2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (CID 58144813) is 2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.
What is the SMILES notation for 2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The canonical SMILES for 2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is CC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3ccsc3c2)cc1.
What is the InChIKey of 2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The InChIKey is IVUILHYGXOYYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S2/c1-14(2)25(22,23)13-15-3-6-17(7-4-15)19(21)11-16-5-8-18-9-10-24-20(18)12-16/h3-10,12,14H,11,13H2,1-2H3.
What are the key properties of 2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone has a molecular weight of 372.51 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is sourced from PubChem (CID 58144813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).