2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone

C18H17NO2S — CID 2822261

IUPAC2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSC2=NCCc3ccccc32)cc1
InChIInChI=1S/C18H17NO2S/c1-21-15-8-6-14(7-9-15)17(20)12-22-18-16-5-3-2-4-13(16)10-11-19-18/h2-9H,10-12H2,1H3
InChIKeyKEGRKMCXGXYEFJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.61
Rot. Bonds4

About 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone

2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone (PubChem CID 2822261) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
PubChem CID2822261
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSC2=NCCc3ccccc32)cc1
InChIInChI=1S/C18H17NO2S/c1-21-15-8-6-14(7-9-15)17(20)12-22-18-16-5-3-2-4-13(16)10-11-19-18/h2-9H,10-12H2,1H3
InChIKeyKEGRKMCXGXYEFJ-UHFFFAOYSA-N
XLogP3.61
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 2824217
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)ethanone
CID 43412223
1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3994616
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7988926
1-(9H-fluoren-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 7225565
1-(4-methoxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7145313
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone
CID 3565096
1-(9H-fluoren-2-yl)-2-(7-methoxyquinolin-4-yl)sulfanylethanone
CID 18790572
1-(4-methoxyphenyl)-2-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]ethanone
CID 11827123
2,3-dihydro-1H-inden-1-yl-(4-methoxyphenyl)methanone
CID 12045348

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone (CID 2822261) is 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSC2=NCCc3ccccc32)cc1.
What is the InChIKey of 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone?
The InChIKey is KEGRKMCXGXYEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-21-15-8-6-14(7-9-15)17(20)12-22-18-16-5-3-2-4-13(16)10-11-19-18/h2-9H,10-12H2,1H3.
What are the key properties of 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone?
2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone has a molecular weight of 311.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 2822261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).