[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate

C15H14N2O6S — CID 8631546

IUPAC[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)c1cccs1
InChIInChI=1S/C15H14N2O6S/c1-9(23-15(19)13-4-3-7-24-13)14(18)16-11-6-5-10(17(20)21)8-12(11)22-2/h3-9H,1-2H3,(H,16,18)/t9-/m0/s1
InChIKeyIBTCJZRIFZGDLN-VIFPVBQESA-N
MW350.35 g/mol
LogP2.85
Rot. Bonds6

About [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate

[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate (PubChem CID 8631546) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
PubChem CID8631546
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)c1cccs1
InChIInChI=1S/C15H14N2O6S/c1-9(23-15(19)13-4-3-7-24-13)14(18)16-11-6-5-10(17(20)21)8-12(11)22-2/h3-9H,1-2H3,(H,16,18)/t9-/m0/s1
InChIKeyIBTCJZRIFZGDLN-VIFPVBQESA-N
XLogP2.85
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.85
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

[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631539
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate
CID 7799100
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7995141
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864213
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708857
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7505963
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814866
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534237
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7956503
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568175

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate (CID 8631546) is [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)c1cccs1.
What is the InChIKey of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The InChIKey is IBTCJZRIFZGDLN-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14N2O6S/c1-9(23-15(19)13-4-3-7-24-13)14(18)16-11-6-5-10(17(20)21)8-12(11)22-2/h3-9H,1-2H3,(H,16,18)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate has a molecular weight of 350.35 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 8631546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).