[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate

C22H18N2O7S — CID 29170449

IUPAC[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O7S/c25-21(14-31-22(26)15-3-1-4-17(11-15)24(27)28)23(13-18-5-2-10-32-18)16-6-7-19-20(12-16)30-9-8-29-19/h1-7,10-12H,8-9,13-14H2
InChIKeyDWWPUXWNGBOORD-UHFFFAOYSA-N
MW454.46 g/mol
LogP3.82
Rot. Bonds7

About [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate

[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate (PubChem CID 29170449) has the molecular formula C22H18N2O7S and a molecular weight of 454.46 g/mol. Its IUPAC name is [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate
PubChem CID29170449
Molecular FormulaC22H18N2O7S
Molecular Weight454.46 g/mol
Exact Mass454.08
IUPAC Name[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O7S/c25-21(14-31-22(26)15-3-1-4-17(11-15)24(27)28)23(13-18-5-2-10-32-18)16-6-7-19-20(12-16)30-9-8-29-19/h1-7,10-12H,8-9,13-14H2
InChIKeyDWWPUXWNGBOORD-UHFFFAOYSA-N
XLogP3.82
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 29465961
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 29396533
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 29399593
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17418023
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428124
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622390
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 34315307
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 55553618
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate
CID 2676029
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 39708976
2-(4-cyanophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 9268063

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate (CID 29170449) is [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate is O=C(OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is DWWPUXWNGBOORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O7S/c25-21(14-31-22(26)15-3-1-4-17(11-15)24(27)28)23(13-18-5-2-10-32-18)16-6-7-19-20(12-16)30-9-8-29-19/h1-7,10-12H,8-9,13-14H2.
What are the key properties of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate?
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 454.46 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 29170449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).