3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one

C17H15ClN2OS — CID 144717299

IUPAC3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one
SMILESC[C@H](N)Sc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H15ClN2OS/c1-11(19)22-15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13/h2-11H,19H2,1H3/t11-/m1/s1
InChIKeySVAPMSDYDILPFH-LLVKDONJSA-N
MW330.84 g/mol
LogP4.04
Rot. Bonds3

About 3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one

3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 144717299) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one
PubChem CID144717299
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one
SMILESC[C@H](N)Sc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H15ClN2OS/c1-11(19)22-15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13/h2-11H,19H2,1H3/t11-/m1/s1
InChIKeySVAPMSDYDILPFH-LLVKDONJSA-N
XLogP4.04
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-aminoethyl]-8-chloro-2-(3-chlorophenyl)isoquinolin-1-one
CID 168899867
3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one
CID 163596536
3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one
CID 71232889
3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 71273824
3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235928
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
3-(1-aminoethyl)-2-(1-benzofuran-5-yl)-8-chloroisoquinolin-1-one
CID 78060225
3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one
CID 78044037
3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one
CID 71273967

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one (CID 144717299) is 3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one is C[C@H](N)Sc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one?
The InChIKey is SVAPMSDYDILPFH-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-11(19)22-15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13/h2-11H,19H2,1H3/t11-/m1/s1.
What are the key properties of 3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one?
3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one has a molecular weight of 330.84 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144717299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).