[2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C21H20O6S — CID 10476103

IUPAC[2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(-c2sccc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C21H20O6S/c1-24-16-6-5-12(9-15(16)22)21-14(7-8-28-21)19(23)13-10-17(25-2)20(27-4)18(11-13)26-3/h5-11,22H,1-4H3
InChIKeyWKFAPPOSXXQWIJ-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.39
Rot. Bonds7

About [2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 10476103) has the molecular formula C21H20O6S and a molecular weight of 400.45 g/mol. Its IUPAC name is [2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID10476103
Molecular FormulaC21H20O6S
Molecular Weight400.45 g/mol
Exact Mass400.10
IUPAC Name[2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(-c2sccc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C21H20O6S/c1-24-16-6-5-12(9-15(16)22)21-14(7-8-28-21)19(23)13-10-17(25-2)20(27-4)18(11-13)26-3/h5-11,22H,1-4H3
InChIKeyWKFAPPOSXXQWIJ-UHFFFAOYSA-N
XLogP4.39
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 10476103) is [2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(-c2sccc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O.
What is the InChIKey of [2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is WKFAPPOSXXQWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6S/c1-24-16-6-5-12(9-15(16)22)21-14(7-8-28-21)19(23)13-10-17(25-2)20(27-4)18(11-13)26-3/h5-11,22H,1-4H3.
What are the key properties of [2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 400.45 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hydroxy-4-methoxyphenyl)thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 10476103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).