[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C19H18N2O8S — CID 55448403

IUPAC[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCC(=O)NCc1ccc(C(=O)C(C)OC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)s1
InChIInChI=1S/C19H18N2O8S/c1-10(18(23)17-4-3-12(30-17)9-20-11(2)22)29-19(24)13-7-15-16(28-6-5-27-15)8-14(13)21(25)26/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,20,22)
InChIKeyQSWJLGCKKVIAPB-UHFFFAOYSA-N
MW434.43 g/mol
LogP2.49
Rot. Bonds7

About [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 55448403) has the molecular formula C19H18N2O8S and a molecular weight of 434.43 g/mol. Its IUPAC name is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID55448403
Molecular FormulaC19H18N2O8S
Molecular Weight434.43 g/mol
Exact Mass434.08
IUPAC Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCC(=O)NCc1ccc(C(=O)C(C)OC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)s1
InChIInChI=1S/C19H18N2O8S/c1-10(18(23)17-4-3-12(30-17)9-20-11(2)22)29-19(24)13-7-15-16(28-6-5-27-15)8-14(13)21(25)26/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,20,22)
InChIKeyQSWJLGCKKVIAPB-UHFFFAOYSA-N
XLogP2.49
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940105
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29484248
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46644555
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523432
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940039
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46644557
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 30990190
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940151
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966224
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8939925
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 46644651
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 46644670

Frequently Asked Questions

What is the IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 55448403) is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is CC(=O)NCc1ccc(C(=O)C(C)OC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)s1.
What is the InChIKey of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is QSWJLGCKKVIAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O8S/c1-10(18(23)17-4-3-12(30-17)9-20-11(2)22)29-19(24)13-7-15-16(28-6-5-27-15)8-14(13)21(25)26/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,20,22).
What are the key properties of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 434.43 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 55448403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).