[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

C16H15ClN2O5S — CID 55373512

IUPAC[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESCC(OC(=O)CCc1ccsc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H15ClN2O5S/c1-10(24-15(20)5-2-11-6-7-25-9-11)16(21)18-14-8-12(19(22)23)3-4-13(14)17/h3-4,6-10H,2,5H2,1H3,(H,18,21)
InChIKeyQZTBBJLBSODARJ-UHFFFAOYSA-N
MW382.83 g/mol
LogP3.81
Rot. Bonds7

About [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (PubChem CID 55373512) has the molecular formula C16H15ClN2O5S and a molecular weight of 382.83 g/mol. Its IUPAC name is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
PubChem CID55373512
Molecular FormulaC16H15ClN2O5S
Molecular Weight382.83 g/mol
Exact Mass382.04
IUPAC Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESCC(OC(=O)CCc1ccsc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H15ClN2O5S/c1-10(24-15(20)5-2-11-6-7-25-9-11)16(21)18-14-8-12(19(22)23)3-4-13(14)17/h3-4,6-10H,2,5H2,1H3,(H,18,21)
InChIKeyQZTBBJLBSODARJ-UHFFFAOYSA-N
XLogP3.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 53.81
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'}

Analyze [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
CID 5128347
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959371
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673272
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959386
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8611663
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4019087
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654468
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55472033
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8611314
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654696
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4527386

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (CID 55373512) is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is CC(OC(=O)CCc1ccsc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The InChIKey is QZTBBJLBSODARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5S/c1-10(24-15(20)5-2-11-6-7-25-9-11)16(21)18-14-8-12(19(22)23)3-4-13(14)17/h3-4,6-10H,2,5H2,1H3,(H,18,21).
What are the key properties of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate has a molecular weight of 382.83 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 55373512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).