[2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate

C16H18FNO3S — CID 46815655

IUPAC[2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCCCC(C)NC(=O)COC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C16H18FNO3S/c1-3-4-10(2)18-15(19)9-21-16(20)14-8-11-7-12(17)5-6-13(11)22-14/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyIJOUUXHPPLJDTG-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.50
Rot. Bonds6

About [2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate

[2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 46815655) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID46815655
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Name[2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCCCC(C)NC(=O)COC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C16H18FNO3S/c1-3-4-10(2)18-15(19)9-21-16(20)14-8-11-7-12(17)5-6-13(11)22-14/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyIJOUUXHPPLJDTG-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one
CID 107891211
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 107564702
5-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43391475
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8539361
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8539439
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887183
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887185
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 43029436
[2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate
CID 61321395
[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 46815655) is [2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate is CCCC(C)NC(=O)COC(=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is IJOUUXHPPLJDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-3-4-10(2)18-15(19)9-21-16(20)14-8-11-7-12(17)5-6-13(11)22-14/h5-8,10H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of [2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46815655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).