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

C18H13FN2O5S — CID 8808565

IUPAC[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)NCc1ccccc1F
InChIInChI=1S/C18H13FN2O5S/c19-14-4-2-1-3-11(14)9-20-17(22)10-26-18(23)16-8-12-7-13(21(24)25)5-6-15(12)27-16/h1-8H,9-10H2,(H,20,22)
InChIKeySZKUXPOKTRWWQU-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.42
Rot. Bonds6

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

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 8808565) has the molecular formula C18H13FN2O5S and a molecular weight of 388.38 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID8808565
Molecular FormulaC18H13FN2O5S
Molecular Weight388.38 g/mol
Exact Mass388.05
IUPAC Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)NCc1ccccc1F
InChIInChI=1S/C18H13FN2O5S/c19-14-4-2-1-3-11(14)9-20-17(22)10-26-18(23)16-8-12-7-13(21(24)25)5-6-15(12)27-16/h1-8H,9-10H2,(H,20,22)
InChIKeySZKUXPOKTRWWQU-UHFFFAOYSA-N
XLogP3.42
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.42
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-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808555
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 30827243
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808543
[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
N-[(2-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 47008465
N-(2-fluorophenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17405213
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27005231
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8539439
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806826
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807853
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887268

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate (CID 8808565) is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)NCc1ccccc1F.
What is the InChIKey of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is SZKUXPOKTRWWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O5S/c19-14-4-2-1-3-11(14)9-20-17(22)10-26-18(23)16-8-12-7-13(21(24)25)5-6-15(12)27-16/h1-8H,9-10H2,(H,20,22).
What are the key properties of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 388.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8808565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).