[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C16H18FNO3S — CID 9062165

IUPAC[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NC(C)(C)C)sc2cccc(F)c12
InChIInChI=1S/C16H18FNO3S/c1-9-13-10(17)6-5-7-11(13)22-14(9)15(20)21-8-12(19)18-16(2,3)4/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyMSXLDZCHYFSSPB-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.42
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 9062165) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID9062165
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NC(C)(C)C)sc2cccc(F)c12
InChIInChI=1S/C16H18FNO3S/c1-9-13-10(17)6-5-7-11(13)22-14(9)15(20)21-8-12(19)18-16(2,3)4/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyMSXLDZCHYFSSPB-UHFFFAOYSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062074
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062105
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8627011
[2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515239
[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062031
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 22830673
[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-benzothiophene-2-carboxylate
CID 7129158
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062162
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8945073
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103895373
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 55386384

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 9062165) is [2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)NC(C)(C)C)sc2cccc(F)c12.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is MSXLDZCHYFSSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-9-13-10(17)6-5-7-11(13)22-14(9)15(20)21-8-12(19)18-16(2,3)4/h5-7H,8H2,1-4H3,(H,18,19).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9062165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).