[2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate

C14H16N2O3S — CID 61321395

IUPAC[2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate
SMILESCCCNC(=O)COC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C14H16N2O3S/c1-2-5-16-13(17)8-19-14(18)12-7-9-6-10(15)3-4-11(9)20-12/h3-4,6-7H,2,5,8,15H2,1H3,(H,16,17)
InChIKeyZCWWFTCNZXKWPX-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.17
Rot. Bonds5

About [2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate

[2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate (PubChem CID 61321395) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate
PubChem CID61321395
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name[2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate
SMILESCCCNC(=O)COC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C14H16N2O3S/c1-2-5-16-13(17)8-19-14(18)12-7-9-6-10(15)3-4-11(9)20-12/h3-4,6-7H,2,5,8,15H2,1H3,(H,16,17)
InChIKeyZCWWFTCNZXKWPX-UHFFFAOYSA-N
XLogP2.17
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158
[2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631992
2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate
CID 61308109
2-methylbutyl 5-amino-1-benzothiophene-2-carboxylate
CID 62105155
3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate
CID 65095526
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 30827243
fluoro 5-amino-1-benzothiophene-2-carboxylate
CID 142194565
cyanomethyl 5-amino-1-benzothiophene-2-carboxylate
CID 61322534
[2-oxo-2-(propylamino)ethyl] 5-amino-2-methoxybenzoate
CID 61321954
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8539439
ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate
CID 61102517
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631975

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate (CID 61321395) is [2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate is CCCNC(=O)COC(=O)c1cc2cc(N)ccc2s1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate?
The InChIKey is ZCWWFTCNZXKWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-5-16-13(17)8-19-14(18)12-7-9-6-10(15)3-4-11(9)20-12/h3-4,6-7H,2,5,8,15H2,1H3,(H,16,17).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate?
[2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 61321395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).