6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine

C21H20O5S — CID 53387871

IUPAC6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1cc(-c2cscc2-c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C21H20O5S/c1-22-19-9-14(10-20(23-2)21(19)24-3)16-12-27-11-15(16)13-4-5-17-18(8-13)26-7-6-25-17/h4-5,8-12H,6-7H2,1-3H3
InChIKeyOGNXVGBYMGYFBU-UHFFFAOYSA-N
MW384.45 g/mol
LogP4.88
Rot. Bonds5

About 6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine

6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 53387871) has the molecular formula C21H20O5S and a molecular weight of 384.45 g/mol. Its IUPAC name is 6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine
PubChem CID53387871
Molecular FormulaC21H20O5S
Molecular Weight384.45 g/mol
Exact Mass384.10
IUPAC Name6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1cc(-c2cscc2-c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C21H20O5S/c1-22-19-9-14(10-20(23-2)21(19)24-3)16-12-27-11-15(16)13-4-5-17-18(8-13)26-7-6-25-17/h4-5,8-12H,6-7H2,1-3H3
InChIKeyOGNXVGBYMGYFBU-UHFFFAOYSA-N
XLogP4.88
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine 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 6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine (CID 53387871) is 6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine is COc1cc(-c2cscc2-c2ccc3c(c2)OCCO3)cc(OC)c1OC.
What is the InChIKey of 6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is OGNXVGBYMGYFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5S/c1-22-19-9-14(10-20(23-2)21(19)24-3)16-12-27-11-15(16)13-4-5-17-18(8-13)26-7-6-25-17/h4-5,8-12H,6-7H2,1-3H3.
What are the key properties of 6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine?
6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 384.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 53387871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).