(5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C16H14BrFO2S — CID 103394122

IUPAC(5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCOc1cc(F)c(Br)cc1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H14BrFO2S/c1-20-13-8-12(18)11(17)7-10(13)16(19)15-6-9-4-2-3-5-14(9)21-15/h6-8H,2-5H2,1H3
InChIKeyGTFXLTARSSCZKS-UHFFFAOYSA-N
MW369.26 g/mol
LogP4.77
Rot. Bonds3

About (5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

(5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 103394122) has the molecular formula C16H14BrFO2S and a molecular weight of 369.26 g/mol. Its IUPAC name is (5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID103394122
Molecular FormulaC16H14BrFO2S
Molecular Weight369.26 g/mol
Exact Mass367.99
IUPAC Name(5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCOc1cc(F)c(Br)cc1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H14BrFO2S/c1-20-13-8-12(18)11(17)7-10(13)16(19)15-6-9-4-2-3-5-14(9)21-15/h6-8H,2-5H2,1H3
InChIKeyGTFXLTARSSCZKS-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone with MolForge

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Related Compounds

(2-fluoro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43561064
(3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 43463349
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4,5-dimethoxy-2-methylphenyl)methanone
CID 43626590
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl-(2,4,6-trifluorophenyl)methanone
CID 43462933
(5-bromo-4-fluoro-2-methoxyphenyl)-(5-bromofuran-2-yl)methanone
CID 103394164
(4-fluoro-3,5-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 65299563
2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 114964713
(5-bromo-4-fluoro-2-methoxyphenyl)-(2-bromofuran-3-yl)methanone
CID 106851427
(5-bromo-4-fluoro-2-methoxyphenyl)-(4-chlorophenyl)methanone
CID 103394161
(2,6-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 114972928
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 103394122) is (5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is COc1cc(F)c(Br)cc1C(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of (5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is GTFXLTARSSCZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO2S/c1-20-13-8-12(18)11(17)7-10(13)16(19)15-6-9-4-2-3-5-14(9)21-15/h6-8H,2-5H2,1H3.
What are the key properties of (5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
(5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 369.26 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 103394122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).