ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate

C25H24BrNO4S — CID 5045682

IUPACethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCCOc1ccccc1C=CC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OCC
InChIInChI=1S/C25H24BrNO4S/c1-3-15-31-21-8-6-5-7-18(21)11-14-22(28)27-24-23(25(29)30-4-2)20(16-32-24)17-9-12-19(26)13-10-17/h5-14,16H,3-4,15H2,1-2H3,(H,27,28)
InChIKeyGNNZFRAXUDATLM-UHFFFAOYSA-N
MW514.44 g/mol
LogP6.80
Rot. Bonds9

About ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate

ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate (PubChem CID 5045682) has the molecular formula C25H24BrNO4S and a molecular weight of 514.44 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
PubChem CID5045682
Molecular FormulaC25H24BrNO4S
Molecular Weight514.44 g/mol
Exact Mass513.06
IUPAC Nameethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCCOc1ccccc1C=CC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OCC
InChIInChI=1S/C25H24BrNO4S/c1-3-15-31-21-8-6-5-7-18(21)11-14-22(28)27-24-23(25(29)30-4-2)20(16-32-24)17-9-12-19(26)13-10-17/h5-14,16H,3-4,15H2,1-2H3,(H,27,28)
InChIKeyGNNZFRAXUDATLM-UHFFFAOYSA-N
XLogP6.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]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 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045566
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045684
ethyl 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4549887
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3248720
ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19184829
methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4583734
ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4138322
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 19236852
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate (CID 5045682) is ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate is CCCOc1ccccc1C=CC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The InChIKey is GNNZFRAXUDATLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO4S/c1-3-15-31-21-8-6-5-7-18(21)11-14-22(28)27-24-23(25(29)30-4-2)20(16-32-24)17-9-12-19(26)13-10-17/h5-14,16H,3-4,15H2,1-2H3,(H,27,28).
What are the key properties of ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate?
ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate has a molecular weight of 514.44 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 5045682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).