[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate

C19H15FN2O5S — CID 8808555

IUPAC[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)NCCc1ccccc1F
InChIInChI=1S/C19H15FN2O5S/c20-15-4-2-1-3-12(15)7-8-21-18(23)11-27-19(24)17-10-13-9-14(22(25)26)5-6-16(13)28-17/h1-6,9-10H,7-8,11H2,(H,21,23)
InChIKeyGZDKIVICVJHJNZ-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.46
Rot. Bonds7

About [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate

[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 8808555) has the molecular formula C19H15FN2O5S and a molecular weight of 402.40 g/mol. Its IUPAC name is [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID8808555
Molecular FormulaC19H15FN2O5S
Molecular Weight402.40 g/mol
Exact Mass402.07
IUPAC Name[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)NCCc1ccccc1F
InChIInChI=1S/C19H15FN2O5S/c20-15-4-2-1-3-12(15)7-8-21-18(23)11-27-19(24)17-10-13-9-14(22(25)26)5-6-16(13)28-17/h1-6,9-10H,7-8,11H2,(H,21,23)
InChIKeyGZDKIVICVJHJNZ-UHFFFAOYSA-N
XLogP3.46
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808565
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 30827243
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8539439
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578837
N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 9402533
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808543
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806826
(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
CID 71902728
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808546
1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 2325189
[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158
N-(2-fluorophenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17405213

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate (CID 8808555) is [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)NCCc1ccccc1F.
What is the InChIKey of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is GZDKIVICVJHJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O5S/c20-15-4-2-1-3-12(15)7-8-21-18(23)11-27-19(24)17-10-13-9-14(22(25)26)5-6-16(13)28-17/h1-6,9-10H,7-8,11H2,(H,21,23).
What are the key properties of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8808555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).