methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate

C25H20O3S — CID 25058307

IUPACmethyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2c(-c3ccc(OC)cc3)sc3ccccc23)cc1
InChIInChI=1S/C25H20O3S/c1-27-20-14-12-18(13-15-20)24-22(21-5-3-4-6-23(21)29-24)16-9-17-7-10-19(11-8-17)25(26)28-2/h3-16H,1-2H3/b16-9+
InChIKeySMUJXMHAUVSHSO-CXUHLZMHSA-N
MW400.50 g/mol
LogP6.53
Rot. Bonds5

About methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate

methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate (PubChem CID 25058307) has the molecular formula C25H20O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate
PubChem CID25058307
Molecular FormulaC25H20O3S
Molecular Weight400.50 g/mol
Exact Mass400.11
IUPAC Namemethyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2c(-c3ccc(OC)cc3)sc3ccccc23)cc1
InChIInChI=1S/C25H20O3S/c1-27-20-14-12-18(13-15-20)24-22(21-5-3-4-6-23(21)29-24)16-9-17-7-10-19(11-8-17)25(26)28-2/h3-16H,1-2H3/b16-9+
InChIKeySMUJXMHAUVSHSO-CXUHLZMHSA-N
XLogP6.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate 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 methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate (CID 25058307) is methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2c(-c3ccc(OC)cc3)sc3ccccc23)cc1.
What is the InChIKey of methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate?
The InChIKey is SMUJXMHAUVSHSO-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H20O3S/c1-27-20-14-12-18(13-15-20)24-22(21-5-3-4-6-23(21)29-24)16-9-17-7-10-19(11-8-17)25(26)28-2/h3-16H,1-2H3/b16-9+.
What are the key properties of methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate?
methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate has a molecular weight of 400.50 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate is sourced from PubChem (CID 25058307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).