[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C18H20FNO3S — CID 9062031

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCCCCC2)sc2cccc(F)c12
InChIInChI=1S/C18H20FNO3S/c1-12-16-13(19)7-6-8-14(16)24-17(12)18(22)23-11-15(21)20-9-4-2-3-5-10-20/h6-8H,2-5,9-11H2,1H3
InChIKeyDJUOPPSHXDATCW-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.91
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 9062031) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID9062031
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCCCCC2)sc2cccc(F)c12
InChIInChI=1S/C18H20FNO3S/c1-12-16-13(19)7-6-8-14(16)24-17(12)18(22)23-11-15(21)20-9-4-2-3-5-10-20/h6-8H,2-5,9-11H2,1H3
InChIKeyDJUOPPSHXDATCW-UHFFFAOYSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062125
ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 9062022
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062020
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 35809689
azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 36675871
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8945073
[2-(cyclopentylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062074
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736006
[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062165
4-fluoro-3-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-1-benzothiophene-2-carboxamide
CID 55902303
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062423
4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 7129158

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 9062031) is [2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)N2CCCCCC2)sc2cccc(F)c12.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is DJUOPPSHXDATCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-12-16-13(19)7-6-8-14(16)24-17(12)18(22)23-11-15(21)20-9-4-2-3-5-10-20/h6-8H,2-5,9-11H2,1H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9062031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).