[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate

C26H26N2O4S — CID 16514461

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
SMILESCC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C26H26N2O4S/c1-16(2)13-21(29)28-25-23(20(15-33-25)19-11-6-5-7-12-19)26(31)32-14-22(30)27-24-17(3)9-8-10-18(24)4/h5-13,15H,14H2,1-4H3,(H,27,30)(H,28,29)
InChIKeySPBQIUCTEKSJGQ-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.73
Rot. Bonds7

About [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 16514461) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
PubChem CID16514461
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
SMILESCC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C26H26N2O4S/c1-16(2)13-21(29)28-25-23(20(15-33-25)19-11-6-5-7-12-19)26(31)32-14-22(30)27-24-17(3)9-8-10-18(24)4/h5-13,15H,14H2,1-4H3,(H,27,30)(H,28,29)
InChIKeySPBQIUCTEKSJGQ-UHFFFAOYSA-N
XLogP5.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514473
[2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 2500299
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514470
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514438
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514442
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514462
2-phenoxyethyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 7363915
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 15978081
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514450
ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18275006
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
2-O-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508578

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate (CID 16514461) is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate is CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is SPBQIUCTEKSJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-16(2)13-21(29)28-25-23(20(15-33-25)19-11-6-5-7-12-19)26(31)32-14-22(30)27-24-17(3)9-8-10-18(24)4/h5-13,15H,14H2,1-4H3,(H,27,30)(H,28,29).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 462.57 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 16514461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).