2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C19H20BrNOS — CID 112776897

IUPAC2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(SCc1cccc(Br)c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H20BrNOS/c1-14(23-13-15-5-4-8-18(20)11-15)19(22)21-10-9-16-6-2-3-7-17(16)12-21/h2-8,11,14H,9-10,12-13H2,1H3
InChIKeyRLXNMFFMGJNGDY-UHFFFAOYSA-N
MW390.35 g/mol
LogP4.66
Rot. Bonds4

About 2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 112776897) has the molecular formula C19H20BrNOS and a molecular weight of 390.35 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID112776897
Molecular FormulaC19H20BrNOS
Molecular Weight390.35 g/mol
Exact Mass389.04
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(SCc1cccc(Br)c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H20BrNOS/c1-14(23-13-15-5-4-8-18(20)11-15)19(22)21-10-9-16-6-2-3-7-17(16)12-21/h2-8,11,14H,9-10,12-13H2,1H3
InChIKeyRLXNMFFMGJNGDY-UHFFFAOYSA-N
XLogP4.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 97063569
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
2-[(3-bromophenyl)methylsulfanyl]propanamide
CID 47095045
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 7694806
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 4536131
(2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8513279
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylpropan-1-one
CID 2087366
(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 2409125
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 46797050
2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 51107986
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024494

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 112776897) is 2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is CC(SCc1cccc(Br)c1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is RLXNMFFMGJNGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNOS/c1-14(23-13-15-5-4-8-18(20)11-15)19(22)21-10-9-16-6-2-3-7-17(16)12-21/h2-8,11,14H,9-10,12-13H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 390.35 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 112776897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).