[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C19H17NO5S2 — CID 8648515

IUPAC[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cccs1)OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C19H17NO5S2/c21-18(13-25-19(22)9-8-17-7-4-11-26-17)20(15-5-2-1-3-6-15)16-10-12-27(23,24)14-16/h1-12,16H,13-14H2/b9-8+/t16-/m1/s1
InChIKeyAZCDXYZRXLYDJH-ROJDOSBLSA-N
MW403.48 g/mol
LogP2.65
Rot. Bonds6

About [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8648515) has the molecular formula C19H17NO5S2 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8648515
Molecular FormulaC19H17NO5S2
Molecular Weight403.48 g/mol
Exact Mass403.05
IUPAC Name[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cccs1)OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C19H17NO5S2/c21-18(13-25-19(22)9-8-17-7-4-11-26-17)20(15-5-2-1-3-6-15)16-10-12-27(23,24)14-16/h1-12,16H,13-14H2/b9-8+/t16-/m1/s1
InChIKeyAZCDXYZRXLYDJH-ROJDOSBLSA-N
XLogP2.65
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 5023945
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7783654
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535771
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554143
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776111
[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate
CID 8014856
ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate
CID 102566492
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylpropanamide
CID 6619989
[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2355389
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylpentanamide
CID 40505612
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)-2-phenoxyacetamide
CID 3242490
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 17404791

Frequently Asked Questions

What is the IUPAC name of [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8648515) is [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is O=C(/C=C/c1cccs1)OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1.
What is the InChIKey of [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is AZCDXYZRXLYDJH-ROJDOSBLSA-N. The full InChI is InChI=1S/C19H17NO5S2/c21-18(13-25-19(22)9-8-17-7-4-11-26-17)20(15-5-2-1-3-6-15)16-10-12-27(23,24)14-16/h1-12,16H,13-14H2/b9-8+/t16-/m1/s1.
What are the key properties of [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 403.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8648515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).