[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate

C26H26N2O6S — CID 16514462

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2c(-c3ccccc3)csc2NC(=O)C=C(C)C)c1
InChIInChI=1S/C26H26N2O6S/c1-16(2)12-22(29)28-25-24(19(15-35-25)17-8-6-5-7-9-17)26(31)34-14-23(30)27-20-13-18(32-3)10-11-21(20)33-4/h5-13,15H,14H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyPBFGGWCATRUCCH-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.13
Rot. Bonds9

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 16514462) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
PubChem CID16514462
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2c(-c3ccccc3)csc2NC(=O)C=C(C)C)c1
InChIInChI=1S/C26H26N2O6S/c1-16(2)12-22(29)28-25-24(19(15-35-25)17-8-6-5-7-9-17)26(31)34-14-23(30)27-20-13-18(32-3)10-11-21(20)33-4/h5-13,15H,14H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyPBFGGWCATRUCCH-UHFFFAOYSA-N
XLogP5.13
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514473
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514438
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514461
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514470
[2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 2500299
(5-acetyl-2-methoxyphenyl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 2468724
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514442
2-phenoxyethyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 7363915
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514450
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 15978081
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate (CID 16514462) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate is COc1ccc(OC)c(NC(=O)COC(=O)c2c(-c3ccccc3)csc2NC(=O)C=C(C)C)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is PBFGGWCATRUCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-16(2)12-22(29)28-25-24(19(15-35-25)17-8-6-5-7-9-17)26(31)34-14-23(30)27-20-13-18(32-3)10-11-21(20)33-4/h5-13,15H,14H2,1-4H3,(H,27,30)(H,28,29).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 16514462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).