2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone

C22H26BFO3S — CID 58540359

IUPAC2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
SMILESCC1(C)OB(c2ccc(F)c(CC(=O)c3cc4c(s3)CCCC4)c2)OC1(C)C
InChIInChI=1S/C22H26BFO3S/c1-21(2)22(3,4)27-23(26-21)16-9-10-17(24)15(11-16)12-18(25)20-13-14-7-5-6-8-19(14)28-20/h9-11,13H,5-8,12H2,1-4H3
InChIKeyYKGZBQKDABDUOR-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.49
Rot. Bonds4

About 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone

2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone (PubChem CID 58540359) has the molecular formula C22H26BFO3S and a molecular weight of 400.32 g/mol. Its IUPAC name is 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
PubChem CID58540359
Molecular FormulaC22H26BFO3S
Molecular Weight400.32 g/mol
Exact Mass400.17
IUPAC Name2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
SMILESCC1(C)OB(c2ccc(F)c(CC(=O)c3cc4c(s3)CCCC4)c2)OC1(C)C
InChIInChI=1S/C22H26BFO3S/c1-21(2)22(3,4)27-23(26-21)16-9-10-17(24)15(11-16)12-18(25)20-13-14-7-5-6-8-19(14)28-20/h9-11,13H,5-8,12H2,1-4H3
InChIKeyYKGZBQKDABDUOR-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone (CID 58540359) is 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone is CC1(C)OB(c2ccc(F)c(CC(=O)c3cc4c(s3)CCCC4)c2)OC1(C)C.
What is the InChIKey of 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone?
The InChIKey is YKGZBQKDABDUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BFO3S/c1-21(2)22(3,4)27-23(26-21)16-9-10-17(24)15(11-16)12-18(25)20-13-14-7-5-6-8-19(14)28-20/h9-11,13H,5-8,12H2,1-4H3.
What are the key properties of 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone?
2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone has a molecular weight of 400.32 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 58540359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).