ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate

C24H23NO5S — CID 4602027

IUPACethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H23NO5S/c1-4-30-24(27)18-15-21(17-8-6-5-7-9-17)31-23(18)25-22(26)13-11-16-10-12-19(28-2)20(14-16)29-3/h5-15H,4H2,1-3H3,(H,25,26)
InChIKeyQWGUIFNRUWNWQP-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.26
Rot. Bonds8

About ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 4602027) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate
PubChem CID4602027
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Nameethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H23NO5S/c1-4-30-24(27)18-15-21(17-8-6-5-7-9-17)31-23(18)25-22(26)13-11-16-10-12-19(28-2)20(14-16)29-3/h5-15H,4H2,1-3H3,(H,25,26)
InChIKeyQWGUIFNRUWNWQP-UHFFFAOYSA-N
XLogP5.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid
CID 1319731
ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 2373035
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1022746
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174430
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1189333
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6003870
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 6159506
ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 5065200
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 5190405

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate (CID 4602027) is ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is QWGUIFNRUWNWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-4-30-24(27)18-15-21(17-8-6-5-7-9-17)31-23(18)25-22(26)13-11-16-10-12-19(28-2)20(14-16)29-3/h5-15H,4H2,1-3H3,(H,25,26).
What are the key properties of ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4602027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).