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

C26H29NO5S — CID 84563496

IUPACethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)Cc1ccc(OC)cc1OC
InChIInChI=1S/C26H29NO5S/c1-6-32-26(29)24-21(18-9-7-17(8-10-18)16(2)3)15-33-25(24)27-23(28)13-19-11-12-20(30-4)14-22(19)31-5/h7-12,14-16H,6,13H2,1-5H3,(H,27,28)
InChIKeySYNKGHBSBKJHAO-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.91
Rot. Bonds9

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

ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (PubChem CID 84563496) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
PubChem CID84563496
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Nameethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)Cc1ccc(OC)cc1OC
InChIInChI=1S/C26H29NO5S/c1-6-32-26(29)24-21(18-9-7-17(8-10-18)16(2)3)15-33-25(24)27-23(28)13-19-11-12-20(30-4)14-22(19)31-5/h7-12,14-16H,6,13H2,1-5H3,(H,27,28)
InChIKeySYNKGHBSBKJHAO-UHFFFAOYSA-N
XLogP5.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-propoxyphenyl)thiophene-3-carboxylate
CID 84563502
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 4-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221565
ethyl 4-(3,4-dimethylphenyl)-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19207437
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-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693276
ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19206360
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693073
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693369
ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3253574

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (CID 84563496) is ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)Cc1ccc(OC)cc1OC.
What is the InChIKey of ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The InChIKey is SYNKGHBSBKJHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-6-32-26(29)24-21(18-9-7-17(8-10-18)16(2)3)15-33-25(24)27-23(28)13-19-11-12-20(30-4)14-22(19)31-5/h7-12,14-16H,6,13H2,1-5H3,(H,27,28).
What are the key properties of ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 84563496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).