2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C21H20ClN3OS — CID 24597538

IUPAC2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(Sc1nccn1-c1ccc(Cl)cc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H20ClN3OS/c1-15(20(26)24-12-10-16-4-2-3-5-17(16)14-24)27-21-23-11-13-25(21)19-8-6-18(22)7-9-19/h2-9,11,13,15H,10,12,14H2,1H3
InChIKeyLXYPXSMATOMOPZ-UHFFFAOYSA-N
MW397.93 g/mol
LogP4.59
Rot. Bonds4

About 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 24597538) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID24597538
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(Sc1nccn1-c1ccc(Cl)cc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H20ClN3OS/c1-15(20(26)24-12-10-16-4-2-3-5-17(16)14-24)27-21-23-11-13-25(21)19-8-6-18(22)7-9-19/h2-9,11,13,15H,10,12,14H2,1H3
InChIKeyLXYPXSMATOMOPZ-UHFFFAOYSA-N
XLogP4.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one with MolForge

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Related Compounds

(2R)-2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 41424818
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8858909
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazo[1,5-a]pyridin-3-ylsulfanylpropan-1-one
CID 42988656
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78763123
1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one
CID 46617564
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 78462665
(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 2548045
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8827702
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 9324175
1-[(2S)-2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylpropanoyl]imidazolidin-2-one
CID 41023424
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 4536131

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 24597538) is 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is CC(Sc1nccn1-c1ccc(Cl)cc1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is LXYPXSMATOMOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-15(20(26)24-12-10-16-4-2-3-5-17(16)14-24)27-21-23-11-13-25(21)19-8-6-18(22)7-9-19/h2-9,11,13,15H,10,12,14H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 397.93 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 24597538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).