5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one

C20H19N3O2S — CID 90041936

IUPAC5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one
SMILESNc1cncc(-c2ccc(-c3ccc4c(c3)CN(CCCO)C4=O)s2)c1
InChIInChI=1S/C20H19N3O2S/c21-16-9-14(10-22-11-16)19-5-4-18(26-19)13-2-3-17-15(8-13)12-23(20(17)25)6-1-7-24/h2-5,8-11,24H,1,6-7,12,21H2
InChIKeyAXWGYMIWRGHYQJ-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.40
Rot. Bonds5

About 5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one

5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one (PubChem CID 90041936) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one
PubChem CID90041936
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one
SMILESNc1cncc(-c2ccc(-c3ccc4c(c3)CN(CCCO)C4=O)s2)c1
InChIInChI=1S/C20H19N3O2S/c21-16-9-14(10-22-11-16)19-5-4-18(26-19)13-2-3-17-15(8-13)12-23(20(17)25)6-1-7-24/h2-5,8-11,24H,1,6-7,12,21H2
InChIKeyAXWGYMIWRGHYQJ-UHFFFAOYSA-N
XLogP3.40
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one?
The IUPAC name of 5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one (CID 90041936) is 5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one?
The canonical SMILES for 5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one is Nc1cncc(-c2ccc(-c3ccc4c(c3)CN(CCCO)C4=O)s2)c1.
What is the InChIKey of 5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one?
The InChIKey is AXWGYMIWRGHYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c21-16-9-14(10-22-11-16)19-5-4-18(26-19)13-2-3-17-15(8-13)12-23(20(17)25)6-1-7-24/h2-5,8-11,24H,1,6-7,12,21H2.
What are the key properties of 5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one?
5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one has a molecular weight of 365.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one is sourced from PubChem (CID 90041936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).