4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one

C26H25NO2S — CID 67992484

IUPAC4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(N2Cc3c(CSc4ccc(O)c5c4CCCC5)cccc3C2=O)cc1
InChIInChI=1S/C26H25NO2S/c1-17-9-11-19(12-10-17)27-15-23-18(5-4-8-22(23)26(27)29)16-30-25-14-13-24(28)20-6-2-3-7-21(20)25/h4-5,8-14,28H,2-3,6-7,15-16H2,1H3
InChIKeyPLMDCQYBXSTHCA-UHFFFAOYSA-N
MW415.56 g/mol
LogP6.03
Rot. Bonds4

About 4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one

4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one (PubChem CID 67992484) has the molecular formula C26H25NO2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one
PubChem CID67992484
Molecular FormulaC26H25NO2S
Molecular Weight415.56 g/mol
Exact Mass415.16
IUPAC Name4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(N2Cc3c(CSc4ccc(O)c5c4CCCC5)cccc3C2=O)cc1
InChIInChI=1S/C26H25NO2S/c1-17-9-11-19(12-10-17)27-15-23-18(5-4-8-22(23)26(27)29)16-30-25-14-13-24(28)20-6-2-3-7-21(20)25/h4-5,8-14,28H,2-3,6-7,15-16H2,1H3
InChIKeyPLMDCQYBXSTHCA-UHFFFAOYSA-N
XLogP6.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one with MolForge

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Related Compounds

2-(4-methylphenyl)-3H-isoindol-1-one
CID 2836108
methyl 2-[6-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetate
CID 67992482
2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
CID 24757048
2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
CID 24757845
2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid
CID 67992517
3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155562885
2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
CID 70940915
2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 67992498
2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid
CID 67992426
4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one
CID 82165789
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate
CID 67992519
ethyl 2-[5-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate
CID 67992544

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one (CID 67992484) is 4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one is Cc1ccc(N2Cc3c(CSc4ccc(O)c5c4CCCC5)cccc3C2=O)cc1.
What is the InChIKey of 4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one?
The InChIKey is PLMDCQYBXSTHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2S/c1-17-9-11-19(12-10-17)27-15-23-18(5-4-8-22(23)26(27)29)16-30-25-14-13-24(28)20-6-2-3-7-21(20)25/h4-5,8-14,28H,2-3,6-7,15-16H2,1H3.
What are the key properties of 4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one?
4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one has a molecular weight of 415.56 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfanylmethyl]-2-(4-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 67992484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).