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

C14H10ClFN2O5S — CID 2613325

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESC[C@H](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)/t7-/m0/s1
InChIKeyYUBUZZQORBAMAS-ZETCQYMHSA-N
MW372.76 g/mol
LogP3.63
Rot. Bonds5

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

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (PubChem CID 2613325) has the molecular formula C14H10ClFN2O5S and a molecular weight of 372.76 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
PubChem CID2613325
Molecular FormulaC14H10ClFN2O5S
Molecular Weight372.76 g/mol
Exact Mass372.00
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESC[C@H](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)/t7-/m0/s1
InChIKeyYUBUZZQORBAMAS-ZETCQYMHSA-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

[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4845688
(2-Anilino-2-oxoethyl) 5-nitrothiophene-2-carboxylate
CID 2401195
[2-(4-Fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613612
[2-(2-Chloroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 724478
[1-(2,3-Dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 3711524
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2094622
Methyl 5-(2-chloro-5-fluoroanilino)-4-nitrothiophene-2-carboxylate
CID 167512204
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2355357
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2418526
2-[(4-Chloro-2-fluorophenyl)amino]-2-oxoethyl thiophene-2-carboxylate
CID 2432988
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2433753
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2497620

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (CID 2613325) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is C[C@H](OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The InChIKey is YUBUZZQORBAMAS-ZETCQYMHSA-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)/t7-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
[(2S)-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 [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2613325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).