(3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one

C13H11NO2S — CID 7101526

IUPAC(3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@H](O)N1Cc1cccs1
InChIInChI=1S/C13H11NO2S/c15-12-10-5-1-2-6-11(10)13(16)14(12)8-9-4-3-7-17-9/h1-7,12,15H,8H2/t12-/m0/s1
InChIKeyOSDOXTSQSIHFHD-LBPRGKRZSA-N
MW245.30 g/mol
LogP2.39
Rot. Bonds2

About (3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one

(3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one (PubChem CID 7101526) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is (3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one
PubChem CID7101526
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name(3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@H](O)N1Cc1cccs1
InChIInChI=1S/C13H11NO2S/c15-12-10-5-1-2-6-11(10)13(16)14(12)8-9-4-3-7-17-9/h1-7,12,15H,8H2/t12-/m0/s1
InChIKeyOSDOXTSQSIHFHD-LBPRGKRZSA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of (3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one (CID 7101526) is (3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one is O=C1c2ccccc2[C@H](O)N1Cc1cccs1.
What is the InChIKey of (3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one?
The InChIKey is OSDOXTSQSIHFHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H11NO2S/c15-12-10-5-1-2-6-11(10)13(16)14(12)8-9-4-3-7-17-9/h1-7,12,15H,8H2/t12-/m0/s1.
What are the key properties of (3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one?
(3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one has a molecular weight of 245.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 7101526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).