[2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate

C17H21NO3S — CID 8631992

IUPAC[2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCCCCCCNC(=O)COC(=O)c1cc2ccccc2s1
InChIInChI=1S/C17H21NO3S/c1-2-3-4-7-10-18-16(19)12-21-17(20)15-11-13-8-5-6-9-14(13)22-15/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,18,19)
InChIKeyLYFAOPGHAWQTAC-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.75
Rot. Bonds8

About [2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate

[2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 8631992) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is [2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID8631992
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name[2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCCCCCCNC(=O)COC(=O)c1cc2ccccc2s1
InChIInChI=1S/C17H21NO3S/c1-2-3-4-7-10-18-16(19)12-21-17(20)15-11-13-8-5-6-9-14(13)22-15/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,18,19)
InChIKeyLYFAOPGHAWQTAC-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158
[2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate
CID 61321395
[2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887456
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631975
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631928
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887268
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508206
[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-(2-acetylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887266
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818282

Frequently Asked Questions

What is the IUPAC name of [2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 8631992) is [2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate is CCCCCCNC(=O)COC(=O)c1cc2ccccc2s1.
What is the InChIKey of [2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is LYFAOPGHAWQTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-2-3-4-7-10-18-16(19)12-21-17(20)15-11-13-8-5-6-9-14(13)22-15/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,18,19).
What are the key properties of [2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8631992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).