methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate

C26H27NO5S — CID 19199796

IUPACmethyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCOc1ccc(/C=C/C(=O)Nc2scc(-c3ccc(CC)cc3)c2C(=O)OC)cc1OC
InChIInChI=1S/C26H27NO5S/c1-5-17-7-11-19(12-8-17)20-16-33-25(24(20)26(29)31-4)27-23(28)14-10-18-9-13-21(32-6-2)22(15-18)30-3/h7-16H,5-6H2,1-4H3,(H,27,28)/b14-10+
InChIKeyXEYBZKWPAXRNNH-GXDHUFHOSA-N
MW465.57 g/mol
LogP5.82
Rot. Bonds9

About methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate

methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate (PubChem CID 19199796) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
PubChem CID19199796
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Namemethyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCOc1ccc(/C=C/C(=O)Nc2scc(-c3ccc(CC)cc3)c2C(=O)OC)cc1OC
InChIInChI=1S/C26H27NO5S/c1-5-17-7-11-19(12-8-17)20-16-33-25(24(20)26(29)31-4)27-23(28)14-10-18-9-13-21(32-6-2)22(15-18)30-3/h7-16H,5-6H2,1-4H3,(H,27,28)/b14-10+
InChIKeyXEYBZKWPAXRNNH-GXDHUFHOSA-N
XLogP5.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(3,4-dimethylphenyl)-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4074712
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4161456
ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19184860
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 5190405
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1183191
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19236849
ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 19184839
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174430
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 3514725
ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19203039
ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19184829
methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19199792

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate (CID 19199796) is methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate is CCOc1ccc(/C=C/C(=O)Nc2scc(-c3ccc(CC)cc3)c2C(=O)OC)cc1OC.
What is the InChIKey of methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The InChIKey is XEYBZKWPAXRNNH-GXDHUFHOSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-5-17-7-11-19(12-8-17)20-16-33-25(24(20)26(29)31-4)27-23(28)14-10-18-9-13-21(32-6-2)22(15-18)30-3/h7-16H,5-6H2,1-4H3,(H,27,28)/b14-10+.
What are the key properties of methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate has a molecular weight of 465.57 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19199796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).