[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate

C16H16N2O6S — CID 7799100

IUPAC[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)Cc1cccs1
InChIInChI=1S/C16H16N2O6S/c1-10(24-15(19)9-12-4-3-7-25-12)16(20)17-13-6-5-11(18(21)22)8-14(13)23-2/h3-8,10H,9H2,1-2H3,(H,17,20)/t10-/m1/s1
InChIKeyPAQLDQNLVSAMIO-SNVBAGLBSA-N
MW364.38 g/mol
LogP2.78
Rot. Bonds7

About [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate (PubChem CID 7799100) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate
PubChem CID7799100
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)Cc1cccs1
InChIInChI=1S/C16H16N2O6S/c1-10(24-15(19)9-12-4-3-7-25-12)16(20)17-13-6-5-11(18(21)22)8-14(13)23-2/h3-8,10H,9H2,1-2H3,(H,17,20)/t10-/m1/s1
InChIKeyPAQLDQNLVSAMIO-SNVBAGLBSA-N
XLogP2.78
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Launch Full Analysis

Related Compounds

[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631546
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782860
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960237
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139860
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676314
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918480
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661210
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate
CID 7798766
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788619
N-(2-methoxy-4-nitrophenyl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 31480038

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate?
The IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate (CID 7799100) is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate?
The canonical SMILES for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)Cc1cccs1.
What is the InChIKey of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate?
The InChIKey is PAQLDQNLVSAMIO-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-10(24-15(19)9-12-4-3-7-25-12)16(20)17-13-6-5-11(18(21)22)8-14(13)23-2/h3-8,10H,9H2,1-2H3,(H,17,20)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate?
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate has a molecular weight of 364.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate is sourced from PubChem (CID 7799100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).