[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate

C17H16N2O6S — CID 7485340

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESC[C@@H](OC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6S/c1-11(17(22)18-12-5-2-3-6-13(12)19(23)24)25-16(21)9-8-14(20)15-7-4-10-26-15/h2-7,10-11H,8-9H2,1H3,(H,18,22)/t11-/m1/s1
InChIKeyXOONISWNQPOLLQ-LLVKDONJSA-N
MW376.39 g/mol
LogP3.19
Rot. Bonds8

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 7485340) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID7485340
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESC[C@@H](OC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6S/c1-11(17(22)18-12-5-2-3-6-13(12)19(23)24)25-16(21)9-8-14(20)15-7-4-10-26-15/h2-7,10-11H,8-9H2,1H3,(H,18,22)/t11-/m1/s1
InChIKeyXOONISWNQPOLLQ-LLVKDONJSA-N
XLogP3.19
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.19
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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Related Compounds

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579689
[2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5167185
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799576
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843622
[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 46793320
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7533281
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840639
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclohexylpropanoate
CID 7840768
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266015
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7266014
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799888

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate (CID 7485340) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate is C[C@@H](OC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is XOONISWNQPOLLQ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-11(17(22)18-12-5-2-3-6-13(12)19(23)24)25-16(21)9-8-14(20)15-7-4-10-26-15/h2-7,10-11H,8-9H2,1H3,(H,18,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 376.39 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7485340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).