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

C23H21N3O7S — CID 29465961

IUPAC[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O7S/c1-24-18-6-4-15(11-19(18)26(29)30)23(28)33-14-22(27)25(13-17-3-2-10-34-17)16-5-7-20-21(12-16)32-9-8-31-20/h2-7,10-12,24H,8-9,13-14H2,1H3
InChIKeyMDIFCQUOSVVRQP-UHFFFAOYSA-N
MW483.50 g/mol
LogP3.86
Rot. Bonds8

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

[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 29465961) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID29465961
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Name[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O7S/c1-24-18-6-4-15(11-19(18)26(29)30)23(28)33-14-22(27)25(13-17-3-2-10-34-17)16-5-7-20-21(12-16)32-9-8-31-20/h2-7,10-12,24H,8-9,13-14H2,1H3
InChIKeyMDIFCQUOSVVRQP-UHFFFAOYSA-N
XLogP3.86
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.86
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

[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 29170449
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 29396533
(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate
CID 7650960
[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
[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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428124
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 39708976
1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 7257393
[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

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 29465961) is [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-].
What is the InChIKey of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is MDIFCQUOSVVRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-24-18-6-4-15(11-19(18)26(29)30)23(28)33-14-22(27)25(13-17-3-2-10-34-17)16-5-7-20-21(12-16)32-9-8-31-20/h2-7,10-12,24H,8-9,13-14H2,1H3.
What are the key properties of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 483.50 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 29465961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).