3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid

C22H18O5S — CID 10150681

IUPAC3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid
SMILESCOc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H18O5S/c1-26-19-13-20(27-2)17(21-7-4-10-28-21)12-15(19)8-9-18(23)14-5-3-6-16(11-14)22(24)25/h3-13H,1-2H3,(H,24,25)/b9-8+
InChIKeySGBBBNPYDRDZBJ-CMDGGOBGSA-N
MW394.45 g/mol
LogP5.03
Rot. Bonds7

About 3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid

3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid (PubChem CID 10150681) has the molecular formula C22H18O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid
PubChem CID10150681
Molecular FormulaC22H18O5S
Molecular Weight394.45 g/mol
Exact Mass394.09
IUPAC Name3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid
SMILESCOc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H18O5S/c1-26-19-13-20(27-2)17(21-7-4-10-28-21)12-15(19)8-9-18(23)14-5-3-6-16(11-14)22(24)25/h3-13H,1-2H3,(H,24,25)/b9-8+
InChIKeySGBBBNPYDRDZBJ-CMDGGOBGSA-N
XLogP5.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid (CID 10150681) is 3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid is COc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid?
The InChIKey is SGBBBNPYDRDZBJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H18O5S/c1-26-19-13-20(27-2)17(21-7-4-10-28-21)12-15(19)8-9-18(23)14-5-3-6-16(11-14)22(24)25/h3-13H,1-2H3,(H,24,25)/b9-8+.
What are the key properties of 3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid?
3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid has a molecular weight of 394.45 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10150681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).