ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C25H25NO6S — CID 5190405

IUPACethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H25NO6S/c1-5-32-25(28)23-19(17-8-10-18(29-2)11-9-17)15-33-24(23)26-22(27)13-7-16-6-12-20(30-3)21(14-16)31-4/h6-15H,5H2,1-4H3,(H,26,27)
InChIKeyJDANKWDCZPLQLN-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.27
Rot. Bonds9

About ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 5190405) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
PubChem CID5190405
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Nameethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H25NO6S/c1-5-32-25(28)23-19(17-8-10-18(29-2)11-9-17)15-33-24(23)26-22(27)13-7-16-6-12-20(30-3)21(14-16)31-4/h6-15H,5H2,1-4H3,(H,26,27)
InChIKeyJDANKWDCZPLQLN-UHFFFAOYSA-N
XLogP5.27
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1183191
ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19203039
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19236849
ethyl 2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19177010
ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19184860
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
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-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174430
ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 19184839
ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19184829
methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 5190405) is ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The InChIKey is JDANKWDCZPLQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6S/c1-5-32-25(28)23-19(17-8-10-18(29-2)11-9-17)15-33-24(23)26-22(27)13-7-16-6-12-20(30-3)21(14-16)31-4/h6-15H,5H2,1-4H3,(H,26,27).
What are the key properties of ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 467.54 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 5190405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).