(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

C23H22O5S — CID 22025589

IUPAC(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2cc(-c3cccs3)ccc2OC)c(OC)c1
InChIInChI=1S/C23H22O5S/c1-25-17-13-20(27-3)23(21(14-17)28-4)18(24)9-7-15-12-16(8-10-19(15)26-2)22-6-5-11-29-22/h5-14H,1-4H3/b9-7+
InChIKeyOHQJRDLIUXRKMC-VQHVLOKHSA-N
MW410.49 g/mol
LogP5.35
Rot. Bonds8

About (E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 22025589) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is (E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
PubChem CID22025589
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Name(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2cc(-c3cccs3)ccc2OC)c(OC)c1
InChIInChI=1S/C23H22O5S/c1-25-17-13-20(27-3)23(21(14-17)28-4)18(24)9-7-15-12-16(8-10-19(15)26-2)22-6-5-11-29-22/h5-14H,1-4H3/b9-7+
InChIKeyOHQJRDLIUXRKMC-VQHVLOKHSA-N
XLogP5.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

4-[3-(3-Acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
CID 6540239
4-{3E-[2,4-Dimethoxy-5-(5-methyl-thiophen-2-yl)-phenyl]-acryloyl}-benzoic acid
CID 10309804
[2-(3-Hydroxy-4-methoxy-phenyl)-thiophen-3-yl]-(3,4,5-trimethoxy-phenyl)-methanone
CID 10476103
4-[2-Acetyl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 11796594
{4-[(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-acryloyl]-phenylsulfanyl}-acetic acid
CID 21041603
(5-Phenylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 44576897
(5-Thiophen-2-ylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 44576898
(E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 50902232
(E)-1-(6-methoxy-1,3-benzoxathiol-5-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 50902234
(5-Phenylthiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 53364124
(4-Methoxyphenyl)-2-thienylmethanone
CID 77812
2-(benzylsulfanyl)-7-methoxy-3-phenyl-4H-chromen-4-one
CID 12137521

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (CID 22025589) is (E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(C(=O)/C=C/c2cc(-c3cccs3)ccc2OC)c(OC)c1.
What is the InChIKey of (E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is OHQJRDLIUXRKMC-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H22O5S/c1-25-17-13-20(27-3)23(21(14-17)28-4)18(24)9-7-15-12-16(8-10-19(15)26-2)22-6-5-11-29-22/h5-14H,1-4H3/b9-7+.
What are the key properties of (E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 410.49 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxy-5-thiophen-2-ylphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 22025589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).