2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol

C21H20N2O2S — CID 145337867

IUPAC2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESCS(=O)c1ccc2c(c1)CCC(C1c3ccccc3-c3cncn31)C2O
InChIInChI=1S/C21H20N2O2S/c1-26(25)14-7-9-15-13(10-14)6-8-18(21(15)24)20-17-5-3-2-4-16(17)19-11-22-12-23(19)20/h2-5,7,9-12,18,20-21,24H,6,8H2,1H3
InChIKeyUFDIHVWQFVAKGG-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.49
Rot. Bonds2

About 2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol

2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol (PubChem CID 145337867) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol
PubChem CID145337867
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESCS(=O)c1ccc2c(c1)CCC(C1c3ccccc3-c3cncn31)C2O
InChIInChI=1S/C21H20N2O2S/c1-26(25)14-7-9-15-13(10-14)6-8-18(21(15)24)20-17-5-3-2-4-16(17)19-11-22-12-23(19)20/h2-5,7,9-12,18,20-21,24H,6,8H2,1H3
InChIKeyUFDIHVWQFVAKGG-UHFFFAOYSA-N
XLogP3.49
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 129282975
(5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 129283232
5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 175796673
(5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5S,6S)-5-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R,6S)-5-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5S,6R)-5-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R,6R)-5-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 162241832
(5S,6S)-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroisoquinolin-5-ol
CID 129296383
(5S,6R)-6-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroisoquinolin-5-ol
CID 137405791
(1S,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-1-ol;(1R,2R)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 159984878
(7S,8R)-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroisoquinolin-8-ol
CID 129283762
(8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 175796747
(7S,8R)-8-hydroxy-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 129283109
(7R,8S)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-ol
CID 129296780
(7R,8R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-ol
CID 129283070

Frequently Asked Questions

What is the IUPAC name of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol?
The IUPAC name of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol (CID 145337867) is 2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol.
What is the SMILES notation for 2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol?
The canonical SMILES for 2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol is CS(=O)c1ccc2c(c1)CCC(C1c3ccccc3-c3cncn31)C2O.
What is the InChIKey of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol?
The InChIKey is UFDIHVWQFVAKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-26(25)14-7-9-15-13(10-14)6-8-18(21(15)24)20-17-5-3-2-4-16(17)19-11-22-12-23(19)20/h2-5,7,9-12,18,20-21,24H,6,8H2,1H3.
What are the key properties of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol?
2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol has a molecular weight of 364.47 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-imidazo[5,1-a]isoindol-5-yl)-6-methylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 145337867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).