ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate

C26H27NO4S — CID 3514725

IUPACethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)C=Cc1ccc(OCC)cc1
InChIInChI=1S/C26H27NO4S/c1-4-18-7-12-20(13-8-18)22-17-32-25(24(22)26(29)31-6-3)27-23(28)16-11-19-9-14-21(15-10-19)30-5-2/h7-17H,4-6H2,1-3H3,(H,27,28)
InChIKeyIPUUFLRTXYZEBP-UHFFFAOYSA-N
MW449.57 g/mol
LogP6.20
Rot. Bonds9

About ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate

ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate (PubChem CID 3514725) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
PubChem CID3514725
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Nameethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)C=Cc1ccc(OCC)cc1
InChIInChI=1S/C26H27NO4S/c1-4-18-7-12-20(13-8-18)22-17-32-25(24(22)26(29)31-6-3)27-23(28)16-11-19-9-14-21(15-10-19)30-5-2/h7-17H,4-6H2,1-3H3,(H,27,28)
InChIKeyIPUUFLRTXYZEBP-UHFFFAOYSA-N
XLogP6.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 56.20
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 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)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-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4184724
ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19184860
ethyl 4-(4-ethylphenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132350
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693073
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
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-tert-butylphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5206684
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 6300988
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 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate (CID 3514725) is ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)C=Cc1ccc(OCC)cc1.
What is the InChIKey of ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The InChIKey is IPUUFLRTXYZEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-4-18-7-12-20(13-8-18)22-17-32-25(24(22)26(29)31-6-3)27-23(28)16-11-19-9-14-21(15-10-19)30-5-2/h7-17H,4-6H2,1-3H3,(H,27,28).
What are the key properties of ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate has a molecular weight of 449.57 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3514725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).