ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

C25H23Cl2NO3S — CID 28693397

IUPACethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H23Cl2NO3S/c1-4-31-25(30)23-20(17-7-5-16(6-8-17)15(2)3)14-32-24(23)28-22(29)12-10-18-9-11-19(26)13-21(18)27/h5-15H,4H2,1-3H3,(H,28,29)/b12-10+
InChIKeyHSYDSMKMUPEENK-ZRDIBKRKSA-N
MW488.44 g/mol
LogP7.67
Rot. Bonds7

About ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (PubChem CID 28693397) has the molecular formula C25H23Cl2NO3S and a molecular weight of 488.44 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
PubChem CID28693397
Molecular FormulaC25H23Cl2NO3S
Molecular Weight488.44 g/mol
Exact Mass487.08
IUPAC Nameethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H23Cl2NO3S/c1-4-31-25(30)23-20(17-7-5-16(6-8-17)15(2)3)14-32-24(23)28-22(29)12-10-18-9-11-19(26)13-21(18)27/h5-15H,4H2,1-3H3,(H,28,29)/b12-10+
InChIKeyHSYDSMKMUPEENK-ZRDIBKRKSA-N
XLogP7.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)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-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4619833
ethyl 4-(4-ethylphenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132350
ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4170603
ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 110503441
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3248720
ethyl 4-(4-chlorophenyl)-2-[3-(furan-2-yl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1186696
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
ethyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 5098755
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 6140381
ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6269187

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (CID 28693397) is ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The InChIKey is HSYDSMKMUPEENK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H23Cl2NO3S/c1-4-31-25(30)23-20(17-7-5-16(6-8-17)15(2)3)14-32-24(23)28-22(29)12-10-18-9-11-19(26)13-21(18)27/h5-15H,4H2,1-3H3,(H,28,29)/b12-10+.
What are the key properties of ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate has a molecular weight of 488.44 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 28693397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).