4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid

C23H19NO6S — CID 10127312

IUPAC4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OCC(N)=O)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1
InChIInChI=1S/C23H19NO6S/c1-29-20-12-19(30-13-22(24)26)16(11-17(20)21-3-2-10-31-21)8-9-18(25)14-4-6-15(7-5-14)23(27)28/h2-12H,13H2,1H3,(H2,24,26)(H,27,28)/b9-8+
InChIKeyVOBVIFWLLKQYMS-CMDGGOBGSA-N
MW437.47 g/mol
LogP3.88
Rot. Bonds9

About 4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid

4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (PubChem CID 10127312) has the molecular formula C23H19NO6S and a molecular weight of 437.47 g/mol. Its IUPAC name is 4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
PubChem CID10127312
Molecular FormulaC23H19NO6S
Molecular Weight437.47 g/mol
Exact Mass437.09
IUPAC Name4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OCC(N)=O)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1
InChIInChI=1S/C23H19NO6S/c1-29-20-12-19(30-13-22(24)26)16(11-17(20)21-3-2-10-31-21)8-9-18(25)14-4-6-15(7-5-14)23(27)28/h2-12H,13H2,1H3,(H2,24,26)(H,27,28)/b9-8+
InChIKeyVOBVIFWLLKQYMS-CMDGGOBGSA-N
XLogP3.88
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-Acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
CID 6540239
4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10196432
4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10239518
4-{3E-[2,4-Dimethoxy-5-(5-methyl-thiophen-2-yl)-phenyl]-acryloyl}-benzoic acid
CID 10309804
{4-[(E)-3-(3,4-Dimethoxy-5-thiophen-2-yl-phenyl)-acryloyl]-2,6-dimethoxy-phenoxy}-acetic acid
CID 44285106
{2,6-Dimethoxy-4-[(E)-3-(2-methoxy-5-thiophen-2-yl-phenyl)-acryloyl]-phenoxy}-acetic acid
CID 44285107
4-(3E-{2-Methoxy-4-[2-(2-methoxy-ethoxy)-ethoxy]-5-thiophen-2-yl-phenyl}-acryloyl)-benzoic acid
CID 10128043
4-[3E-(2-Methoxy-5-thiophen-2-yl-phenyl)-acryloyl]-benzoic acid
CID 10150282
3-[3E-(2,4-Dimethoxy-5-thiophen-2-yl-phenyl)-acryloyl]-benzoic acid
CID 10150681
4-[(E)-3-[4-methoxy-2-[2-(2-methoxyethoxy)ethoxy]-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10288877
4-{3E-[4-Methoxy-2-(2-morpholin-4-yl-2-oxo-ethoxy)-5-thiophen-2-yl-phenyl]-acryloyl}-benzoic acid
CID 10289206
4-[3E-(2,4-Dimethoxy-5-thiophen-2-yl-phenyl)-acryloyl]-benzoic acid
CID 10309595

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid (CID 10127312) is 4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is COc1cc(OCC(N)=O)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1.
What is the InChIKey of 4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
The InChIKey is VOBVIFWLLKQYMS-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H19NO6S/c1-29-20-12-19(30-13-22(24)26)16(11-17(20)21-3-2-10-31-21)8-9-18(25)14-4-6-15(7-5-14)23(27)28/h2-12H,13H2,1H3,(H2,24,26)(H,27,28)/b9-8+.
What are the key properties of 4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid?
4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid has a molecular weight of 437.47 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10127312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).