ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate

C26H29NO6S — CID 84563502

IUPACethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
SMILESCCCOc1ccc(-c2csc(NC(=O)Cc3ccc(OC)cc3OC)c2C(=O)OCC)cc1
InChIInChI=1S/C26H29NO6S/c1-5-13-33-19-10-7-17(8-11-19)21-16-34-25(24(21)26(29)32-6-2)27-23(28)14-18-9-12-20(30-3)15-22(18)31-4/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,27,28)
InChIKeyAMXYNZOHOSRNAM-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.58
Rot. Bonds11

About ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate

ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate (PubChem CID 84563502) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
PubChem CID84563502
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Nameethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
SMILESCCCOc1ccc(-c2csc(NC(=O)Cc3ccc(OC)cc3OC)c2C(=O)OCC)cc1
InChIInChI=1S/C26H29NO6S/c1-5-13-33-19-10-7-17(8-11-19)21-16-34-25(24(21)26(29)32-6-2)27-23(28)14-18-9-12-20(30-3)15-22(18)31-4/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,27,28)
InChIKeyAMXYNZOHOSRNAM-UHFFFAOYSA-N
XLogP5.58
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 84563496
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693073
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241903
ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate
CID 4095038
[2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium
CID 2108169
ethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 18593902
ethyl 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 23960473
ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188444
ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23734702
ethyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 84561309

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate (CID 84563502) is ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate is CCCOc1ccc(-c2csc(NC(=O)Cc3ccc(OC)cc3OC)c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The InChIKey is AMXYNZOHOSRNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-5-13-33-19-10-7-17(8-11-19)21-16-34-25(24(21)26(29)32-6-2)27-23(28)14-18-9-12-20(30-3)15-22(18)31-4/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,27,28).
What are the key properties of ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 84563502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).