[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate

C14H15NO3S — CID 7887235

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
SMILESCC(C)NC(=O)COC(=O)c1cc2ccccc2s1
InChIInChI=1S/C14H15NO3S/c1-9(2)15-13(16)8-18-14(17)12-7-10-5-3-4-6-11(10)19-12/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeySUXWVEFXKCEKFN-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.58
Rot. Bonds4

About [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate

[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate (PubChem CID 7887235) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
PubChem CID7887235
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
SMILESCC(C)NC(=O)COC(=O)c1cc2ccccc2s1
InChIInChI=1S/C14H15NO3S/c1-9(2)15-13(16)8-18-14(17)12-7-10-5-3-4-6-11(10)19-12/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeySUXWVEFXKCEKFN-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508448
[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631975
[2-(2-acetylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887266
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818282
[2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631992
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 46815655
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887268
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7489990
[2-oxo-2-(propan-2-ylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291855

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate (CID 7887235) is [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate is CC(C)NC(=O)COC(=O)c1cc2ccccc2s1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is SUXWVEFXKCEKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9(2)15-13(16)8-18-14(17)12-7-10-5-3-4-6-11(10)19-12/h3-7,9H,8H2,1-2H3,(H,15,16).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate?
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 277.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7887235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).