ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate

C24H24ClNO4S — CID 2072800

IUPACethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)CCc1cccc(Cl)c1
InChIInChI=1S/C24H24ClNO4S/c1-3-29-19-11-9-17(10-12-19)20-15-31-23(22(20)24(28)30-4-2)26-21(27)13-8-16-6-5-7-18(25)14-16/h5-7,9-12,14-15H,3-4,8,13H2,1-2H3,(H,26,27)
InChIKeyXLHSIPIBPIGQJE-UHFFFAOYSA-N
MW457.98 g/mol
LogP6.22
Rot. Bonds9

About ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate

ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate (PubChem CID 2072800) has the molecular formula C24H24ClNO4S and a molecular weight of 457.98 g/mol. Its IUPAC name is ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
PubChem CID2072800
Molecular FormulaC24H24ClNO4S
Molecular Weight457.98 g/mol
Exact Mass457.11
IUPAC Nameethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)CCc1cccc(Cl)c1
InChIInChI=1S/C24H24ClNO4S/c1-3-29-19-11-9-17(10-12-19)20-15-31-23(22(20)24(28)30-4-2)26-21(27)13-8-16-6-5-7-18(25)14-16/h5-7,9-12,14-15H,3-4,8,13H2,1-2H3,(H,26,27)
InChIKeyXLHSIPIBPIGQJE-UHFFFAOYSA-N
XLogP6.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-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

ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693073
ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 19236953
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19203044
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 4-(4-ethoxyphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569964
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693490
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate (CID 2072800) is ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)CCc1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
The InChIKey is XLHSIPIBPIGQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4S/c1-3-29-19-11-9-17(10-12-19)20-15-31-23(22(20)24(28)30-4-2)26-21(27)13-8-16-6-5-7-18(25)14-16/h5-7,9-12,14-15H,3-4,8,13H2,1-2H3,(H,26,27).
What are the key properties of ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate has a molecular weight of 457.98 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2072800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).