[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate

C14H10ClFN2O5S — CID 18777249

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C14H10ClFN2O5S/c1-7(13(19)17-10-3-2-8(16)6-9(10)15)23-14(20)11-4-5-12(24-11)18(21)22/h2-7H,1H3,(H,17,19)
InChIKeyYUBUZZQORBAMAS-UHFFFAOYSA-N
MW372.76 g/mol
LogP3.63
Rot. Bonds5

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (PubChem CID 18777249) has the molecular formula C14H10ClFN2O5S and a molecular weight of 372.76 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
PubChem CID18777249
Molecular FormulaC14H10ClFN2O5S
Molecular Weight372.76 g/mol
Exact Mass372.00
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C14H10ClFN2O5S/c1-7(13(19)17-10-3-2-8(16)6-9(10)15)23-14(20)11-4-5-12(24-11)18(21)22/h2-7H,1H3,(H,17,19)
InChIKeyYUBUZZQORBAMAS-UHFFFAOYSA-N
XLogP3.63
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 53.63
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

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2619840
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630205
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801048
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 41324058
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 2613438
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 18076630
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519606
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459048
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 71905277
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 92519718

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (CID 18777249) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is CC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The InChIKey is YUBUZZQORBAMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O5S/c1-7(13(19)17-10-3-2-8(16)6-9(10)15)23-14(20)11-4-5-12(24-11)18(21)22/h2-7H,1H3,(H,17,19).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate has a molecular weight of 372.76 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 18777249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).