4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one

C21H23NO2S — CID 176969945

IUPAC4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCSc1ccc(OCC2CC2)c(C2CN(C)C(=O)c3ccccc32)c1
InChIInChI=1S/C21H23NO2S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(25-2)9-10-20(18)24-13-14-7-8-14/h3-6,9-11,14,19H,7-8,12-13H2,1-2H3
InChIKeyMLBPNICTSGMFBP-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.41
Rot. Bonds5

About 4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one

4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 176969945) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID176969945
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCSc1ccc(OCC2CC2)c(C2CN(C)C(=O)c3ccccc32)c1
InChIInChI=1S/C21H23NO2S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(25-2)9-10-20(18)24-13-14-7-8-14/h3-6,9-11,14,19H,7-8,12-13H2,1-2H3
InChIKeyMLBPNICTSGMFBP-UHFFFAOYSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Trotabresib
CID 118021883
5-[(4-Fluorophenyl)methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 2151914
2-Ethyl-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one
CID 2151945
1'-(2-(Methylthio)benzoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260645
2-Ethyl-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one
CID 2151947
US10023592, Example 90
CID 118021461
US10023592, Example 91
CID 118021832
US10023592, Example 174
CID 118023004
US10023592, Example 197
CID 118023048
US10941160, Example 174
CID 123411249
US10023592, Example 135
CID 118021663
2-Methyl-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one
CID 118021700

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 176969945) is 4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one is CSc1ccc(OCC2CC2)c(C2CN(C)C(=O)c3ccccc32)c1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is MLBPNICTSGMFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(25-2)9-10-20(18)24-13-14-7-8-14/h3-6,9-11,14,19H,7-8,12-13H2,1-2H3.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 353.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 176969945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).