4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H25NO7S — CID 84563516

IUPAC4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)Cc2ccc(OC)cc2OC)c(C(=O)OCC)c1C
InChIInChI=1S/C22H25NO7S/c1-6-10-30-22(26)19-13(3)18(21(25)29-7-2)20(31-19)23-17(24)11-14-8-9-15(27-4)12-16(14)28-5/h6,8-9,12H,1,7,10-11H2,2-5H3,(H,23,24)
InChIKeyFBMVGABMIKTKRO-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.77
Rot. Bonds10

About 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 84563516) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID84563516
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)Cc2ccc(OC)cc2OC)c(C(=O)OCC)c1C
InChIInChI=1S/C22H25NO7S/c1-6-10-30-22(26)19-13(3)18(21(25)29-7-2)20(31-19)23-17(24)11-14-8-9-15(27-4)12-16(14)28-5/h6,8-9,12H,1,7,10-11H2,2-5H3,(H,23,24)
InChIKeyFBMVGABMIKTKRO-UHFFFAOYSA-N
XLogP3.77
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 18281319
diethyl 5-[(2,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052468
diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 18860820
4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4849876
diethyl 3-methyl-5-[(2-naphthalen-2-ylacetyl)amino]thiophene-2,4-dicarboxylate
CID 16849356
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4830803
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
ethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2504635
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 18860822
ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17063292
ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 84563502

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 84563516) is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is C=CCOC(=O)c1sc(NC(=O)Cc2ccc(OC)cc2OC)c(C(=O)OCC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is FBMVGABMIKTKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-6-10-30-22(26)19-13(3)18(21(25)29-7-2)20(31-19)23-17(24)11-14-8-9-15(27-4)12-16(14)28-5/h6,8-9,12H,1,7,10-11H2,2-5H3,(H,23,24).
What are the key properties of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 447.51 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 84563516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).