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

C21H24N2O6S — CID 18281319

IUPAC4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CNc2cccc(OC)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H24N2O6S/c1-5-10-29-21(26)18-13(3)17(20(25)28-6-2)19(30-18)23-16(24)12-22-14-8-7-9-15(11-14)27-4/h5,7-9,11,22H,1,6,10,12H2,2-4H3,(H,23,24)
InChIKeyKMDVRCPECZFDPD-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.64
Rot. Bonds10

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

4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 18281319) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID18281319
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CNc2cccc(OC)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H24N2O6S/c1-5-10-29-21(26)18-13(3)17(20(25)28-6-2)19(30-18)23-16(24)12-22-14-8-7-9-15(11-14)27-4/h5,7-9,11,22H,1,6,10,12H2,2-4H3,(H,23,24)
InChIKeyKMDVRCPECZFDPD-UHFFFAOYSA-N
XLogP3.64
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 84563516
4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4849876
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-[3-(2,2-dimethylpropanoylamino)anilino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 31763392
diethyl 3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1112453
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate
CID 26506129
ethyl 2-[[2-(3-acetylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 9099450
diethyl 3-methyl-5-[(2-naphthalen-2-ylacetyl)amino]thiophene-2,4-dicarboxylate
CID 16849356
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3621563

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 18281319) is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is C=CCOC(=O)c1sc(NC(=O)CNc2cccc(OC)c2)c(C(=O)OCC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is KMDVRCPECZFDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-5-10-29-21(26)18-13(3)17(20(25)28-6-2)19(30-18)23-16(24)12-22-14-8-7-9-15(11-14)27-4/h5,7-9,11,22H,1,6,10,12H2,2-4H3,(H,23,24).
What are the key properties of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 432.50 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 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-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 18281319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).