1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone

C17H13FO2S — CID 115800328

IUPAC1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)c2cc3ccccc3s2)c1F
InChIInChI=1S/C17H13FO2S/c1-20-14-7-4-6-12(17(14)18)9-13(19)16-10-11-5-2-3-8-15(11)21-16/h2-8,10H,9H2,1H3
InChIKeyXQCWIPFVXCJFET-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.47
Rot. Bonds4

About 1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone

1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone (PubChem CID 115800328) has the molecular formula C17H13FO2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
PubChem CID115800328
Molecular FormulaC17H13FO2S
Molecular Weight300.35 g/mol
Exact Mass300.06
IUPAC Name1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)c2cc3ccccc3s2)c1F
InChIInChI=1S/C17H13FO2S/c1-20-14-7-4-6-12(17(14)18)9-13(19)16-10-11-5-2-3-8-15(11)21-16/h2-8,10H,9H2,1H3
InChIKeyXQCWIPFVXCJFET-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 115800177
1-(1-benzothiophen-2-yl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 114968220
1-(4-bromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 104793438
1-(1-benzothiophen-2-yl)-2-(3-fluorophenyl)ethanone
CID 61406420
2-(2-fluoro-3-methoxyphenyl)-1-(4-methoxyphenyl)ethanone
CID 104793354
1-(1-benzothiophen-2-yl)-2-ethoxyethanone
CID 115783077
1-(1-benzothiophen-2-yl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 63526814
2-(2-fluoro-3-methoxyphenyl)-1-(2-methylphenyl)ethanone
CID 113453726
1-(2,5-difluorophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 104793432
1-(2-aminophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 113453735
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
[2-(1-benzothiophen-2-yl)-2-oxoethyl] acetate
CID 102589864

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone?
The IUPAC name of 1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone (CID 115800328) is 1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone is COc1cccc(CC(=O)c2cc3ccccc3s2)c1F.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone?
The InChIKey is XQCWIPFVXCJFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO2S/c1-20-14-7-4-6-12(17(14)18)9-13(19)16-10-11-5-2-3-8-15(11)21-16/h2-8,10H,9H2,1H3.
What are the key properties of 1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone?
1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone has a molecular weight of 300.35 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone is sourced from PubChem (CID 115800328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).