[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C18H19N3O6S — CID 4686427

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6S/c1-9-11(3)28-17(19-12(4)22)15(9)18(24)27-10(2)16(23)20-13-6-5-7-14(8-13)21(25)26/h5-8,10H,1-4H3,(H,19,22)(H,20,23)
InChIKeyOYOFHDFBWKIALW-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.42
Rot. Bonds6

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4686427) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID4686427
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6S/c1-9-11(3)28-17(19-12(4)22)15(9)18(24)27-10(2)16(23)20-13-6-5-7-14(8-13)21(25)26/h5-8,10H,1-4H3,(H,19,22)(H,20,23)
InChIKeyOYOFHDFBWKIALW-UHFFFAOYSA-N
XLogP3.42
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
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-(3-methoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634659
[2-(3-nitroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483626
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55817948
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914925
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4676158

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 4686427) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is OYOFHDFBWKIALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-9-11(3)28-17(19-12(4)22)15(9)18(24)27-10(2)16(23)20-13-6-5-7-14(8-13)21(25)26/h5-8,10H,1-4H3,(H,19,22)(H,20,23).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4686427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).