ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate

C24H24BrNO5S — CID 2071409

IUPACethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C24H24BrNO5S/c1-4-31-24(28)22-17(15-8-6-5-7-9-15)14-32-23(22)26-21(27)11-10-16-12-19(29-2)20(30-3)13-18(16)25/h5-9,12-14H,4,10-11H2,1-3H3,(H,26,27)
InChIKeyLKEQGVJXAUJNHG-UHFFFAOYSA-N
MW518.43 g/mol
LogP5.94
Rot. Bonds9

About ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate

ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 2071409) has the molecular formula C24H24BrNO5S and a molecular weight of 518.43 g/mol. Its IUPAC name is ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
PubChem CID2071409
Molecular FormulaC24H24BrNO5S
Molecular Weight518.43 g/mol
Exact Mass517.06
IUPAC Nameethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C24H24BrNO5S/c1-4-31-24(28)22-17(15-8-6-5-7-9-15)14-32-23(22)26-21(27)11-10-16-12-19(29-2)20(30-3)13-18(16)25/h5-9,12-14H,4,10-11H2,1-3H3,(H,26,27)
InChIKeyLKEQGVJXAUJNHG-UHFFFAOYSA-N
XLogP5.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-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 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate
CID 4095038
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2361965
ethyl 2-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 16511725
ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 19236953
ethyl 4-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221565
ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 19205961
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 5012648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate (CID 2071409) is ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCc1cc(OC)c(OC)cc1Br.
What is the InChIKey of ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is LKEQGVJXAUJNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO5S/c1-4-31-24(28)22-17(15-8-6-5-7-9-15)14-32-23(22)26-21(27)11-10-16-12-19(29-2)20(30-3)13-18(16)25/h5-9,12-14H,4,10-11H2,1-3H3,(H,26,27).
What are the key properties of ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 518.43 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2071409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).