3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one

C21H19NO3S — CID 18322224

IUPAC3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one
SMILESCOc1cccc(CCN2C(=O)c3ccccc3C2(O)c2cccs2)c1
InChIInChI=1S/C21H19NO3S/c1-25-16-7-4-6-15(14-16)11-12-22-20(23)17-8-2-3-9-18(17)21(22,24)19-10-5-13-26-19/h2-10,13-14,24H,11-12H2,1H3
InChIKeyZRCIMVYUJGIULG-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.65
Rot. Bonds5

About 3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one

3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one (PubChem CID 18322224) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one
PubChem CID18322224
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one
SMILESCOc1cccc(CCN2C(=O)c3ccccc3C2(O)c2cccs2)c1
InChIInChI=1S/C21H19NO3S/c1-25-16-7-4-6-15(14-16)11-12-22-20(23)17-8-2-3-9-18(17)21(22,24)19-10-5-13-26-19/h2-10,13-14,24H,11-12H2,1H3
InChIKeyZRCIMVYUJGIULG-UHFFFAOYSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one?
The IUPAC name of 3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one (CID 18322224) is 3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one?
The canonical SMILES for 3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one is COc1cccc(CCN2C(=O)c3ccccc3C2(O)c2cccs2)c1.
What is the InChIKey of 3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one?
The InChIKey is ZRCIMVYUJGIULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-25-16-7-4-6-15(14-16)11-12-22-20(23)17-8-2-3-9-18(17)21(22,24)19-10-5-13-26-19/h2-10,13-14,24H,11-12H2,1H3.
What are the key properties of 3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one?
3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one has a molecular weight of 365.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylisoindol-1-one is sourced from PubChem (CID 18322224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).