[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

C18H12F2N2O5S — CID 8732071

IUPAC[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H12F2N2O5S/c1-9(17(23)21-14-4-2-11(19)8-13(14)20)27-18(24)16-7-10-6-12(22(25)26)3-5-15(10)28-16/h2-9H,1H3,(H,21,23)/t9-/m1/s1
InChIKeyDABNAYDNRWBPGF-SECBINFHSA-N
MW406.37 g/mol
LogP4.27
Rot. Bonds5

About [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 8732071) has the molecular formula C18H12F2N2O5S and a molecular weight of 406.37 g/mol. Its IUPAC name is [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID8732071
Molecular FormulaC18H12F2N2O5S
Molecular Weight406.37 g/mol
Exact Mass406.04
IUPAC Name[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H12F2N2O5S/c1-9(17(23)21-14-4-2-11(19)8-13(14)20)27-18(24)16-7-10-6-12(22(25)26)3-5-15(10)28-16/h2-9H,1H3,(H,21,23)/t9-/m1/s1
InChIKeyDABNAYDNRWBPGF-SECBINFHSA-N
XLogP4.27
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 54.27
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

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806765
[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 43024370
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806818
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732145
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732015
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508133
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806815
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960047
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732127
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,4-difluorophenyl)propanamide
CID 8956858
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309650

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (CID 8732071) is [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is C[C@@H](OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is DABNAYDNRWBPGF-SECBINFHSA-N. The full InChI is InChI=1S/C18H12F2N2O5S/c1-9(17(23)21-14-4-2-11(19)8-13(14)20)27-18(24)16-7-10-6-12(22(25)26)3-5-15(10)28-16/h2-9H,1H3,(H,21,23)/t9-/m1/s1.
What are the key properties of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 406.37 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8732071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).