[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

C19H16N2O6S — CID 8508133

IUPAC[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1cc2ccccc2s1
InChIInChI=1S/C19H16N2O6S/c1-11(27-19(23)17-9-12-5-3-4-6-16(12)28-17)18(22)20-14-10-13(21(24)25)7-8-15(14)26-2/h3-11H,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyXEJHRSOJYYQBJZ-LLVKDONJSA-N
MW400.41 g/mol
LogP4.00
Rot. Bonds6

About [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (PubChem CID 8508133) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
PubChem CID8508133
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1cc2ccccc2s1
InChIInChI=1S/C19H16N2O6S/c1-11(27-19(23)17-9-12-5-3-4-6-16(12)28-17)18(22)20-14-10-13(21(24)25)7-8-15(14)26-2/h3-11H,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyXEJHRSOJYYQBJZ-LLVKDONJSA-N
XLogP4.00
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.00
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-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2539723
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954464
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515081
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792075
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732071
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495314
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 2636175
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658427

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (CID 8508133) is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1cc2ccccc2s1.
What is the InChIKey of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The InChIKey is XEJHRSOJYYQBJZ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-11(27-19(23)17-9-12-5-3-4-6-16(12)28-17)18(22)20-14-10-13(21(24)25)7-8-15(14)26-2/h3-11H,1-2H3,(H,20,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate has a molecular weight of 400.41 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8508133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).