2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone

C17H13FO2S — CID 114965683

IUPAC2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone
SMILESCOc1cc(C(=O)Cc2csc3ccccc23)ccc1F
InChIInChI=1S/C17H13FO2S/c1-20-16-9-11(6-7-14(16)18)15(19)8-12-10-21-17-5-3-2-4-13(12)17/h2-7,9-10H,8H2,1H3
InChIKeyJQDHMPDSXYXMNX-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.47
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone

2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone (PubChem CID 114965683) has the molecular formula C17H13FO2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone
PubChem CID114965683
Molecular FormulaC17H13FO2S
Molecular Weight300.35 g/mol
Exact Mass300.06
IUPAC Name2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone
SMILESCOc1cc(C(=O)Cc2csc3ccccc23)ccc1F
InChIInChI=1S/C17H13FO2S/c1-20-16-9-11(6-7-14(16)18)15(19)8-12-10-21-17-5-3-2-4-13(12)17/h2-7,9-10H,8H2,1H3
InChIKeyJQDHMPDSXYXMNX-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

2-(1-benzothiophen-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone
CID 63738642
2-(1-benzothiophen-3-yl)-1-(3-methoxyphenyl)ethanone
CID 63739162
2-(1-benzothiophen-3-yl)-1-(2-fluoro-4-methoxyphenyl)ethanone
CID 81299144
2-(1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)ethanone
CID 81491388
1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone
CID 116553925
3-[2-(3,4-dimethoxyphenyl)prop-2-enyl]-1-benzothiophene
CID 141154304
3-amino-1-(4-fluoro-3-methoxyphenyl)propan-1-one
CID 82606899
2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone
CID 114965639
2-(1-benzothiophen-3-yl)-1-(2,6-dimethyl-4-pyridinyl)ethanone
CID 107502507
1-(1-benzothiophen-3-yl)-2-(5-chloro-2-methoxyphenyl)ethanone
CID 114968652
2-(4-ethylphenyl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 114963475
1-[4-(aminomethyl)phenyl]-2-(1-benzothiophen-3-yl)ethanone
CID 116548203

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone?
The IUPAC name of 2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone (CID 114965683) is 2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone is COc1cc(C(=O)Cc2csc3ccccc23)ccc1F.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone?
The InChIKey is JQDHMPDSXYXMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO2S/c1-20-16-9-11(6-7-14(16)18)15(19)8-12-10-21-17-5-3-2-4-13(12)17/h2-7,9-10H,8H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone?
2-(1-benzothiophen-3-yl)-1-(4-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 2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone is sourced from PubChem (CID 114965683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).