[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate

C20H16N2O6S2 — CID 3407796

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)C(=Cc2cccs2)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O6S2/c1-27-13-6-7-16(17(10-13)22(25)26)21-19(23)12-28-20(24)15(18-5-3-9-30-18)11-14-4-2-8-29-14/h2-11H,12H2,1H3,(H,21,23)
InChIKeyOWFMFZBHAZRKOX-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.45
Rot. Bonds8

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 3407796) has the molecular formula C20H16N2O6S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
PubChem CID3407796
Molecular FormulaC20H16N2O6S2
Molecular Weight444.49 g/mol
Exact Mass444.04
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)C(=Cc2cccs2)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O6S2/c1-27-13-6-7-16(17(10-13)22(25)26)21-19(23)12-28-20(24)15(18-5-3-9-30-18)11-14-4-2-8-29-14/h2-11H,12H2,1H3,(H,21,23)
InChIKeyOWFMFZBHAZRKOX-UHFFFAOYSA-N
XLogP4.45
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-methoxy-2-nitrophenyl)-2,3-dithiophen-2-ylprop-2-enamide
CID 6175146
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23966770
[2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 5036389
[2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819708
[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819727
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4939875
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 35588003
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2094304
[2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2089515
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819248
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794290

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate (CID 3407796) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate is COc1ccc(NC(=O)COC(=O)C(=Cc2cccs2)c2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is OWFMFZBHAZRKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S2/c1-27-13-6-7-16(17(10-13)22(25)26)21-19(23)12-28-20(24)15(18-5-3-9-30-18)11-14-4-2-8-29-14/h2-11H,12H2,1H3,(H,21,23).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 444.49 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 3407796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).