ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate

C21H21FINO3S — CID 129195559

IUPACethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2c(c(C)c1SI)CN(c1cccc(F)c1)C(=O)C2
InChIInChI=1S/C21H21FINO3S/c1-4-27-20(26)10-17-12(2)16-9-19(25)24(15-7-5-6-14(22)8-15)11-18(16)13(3)21(17)28-23/h5-8H,4,9-11H2,1-3H3
InChIKeyUTJCSOQWKZMIOU-UHFFFAOYSA-N
MW513.37 g/mol
LogP5.08
Rot. Bonds5

About ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate

ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate (PubChem CID 129195559) has the molecular formula C21H21FINO3S and a molecular weight of 513.37 g/mol. Its IUPAC name is ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
PubChem CID129195559
Molecular FormulaC21H21FINO3S
Molecular Weight513.37 g/mol
Exact Mass513.03
IUPAC Nameethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2c(c(C)c1SI)CN(c1cccc(F)c1)C(=O)C2
InChIInChI=1S/C21H21FINO3S/c1-4-27-20(26)10-17-12(2)16-9-19(25)24(15-7-5-6-14(22)8-15)11-18(16)13(3)21(17)28-23/h5-8H,4,9-11H2,1-3H3
InChIKeyUTJCSOQWKZMIOU-UHFFFAOYSA-N
XLogP5.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate with MolForge

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Related Compounds

ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075742
ethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol
CID 145321513
ethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
CID 145321519
ethyl 2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91084990
ethyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7546926
ethyl 1-[[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
CID 7546865
ethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate
CID 129195581
1-(3-fluorophenyl)piperidine-2,4-dione
CID 79515239
ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
CID 129194958
ethyl 1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 43404272
ethyl (3S)-1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93017526
propyl 2-(3-fluorophenyl)acetate
CID 43389577

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate (CID 129195559) is ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate is CCOC(=O)Cc1c(C)c2c(c(C)c1SI)CN(c1cccc(F)c1)C(=O)C2.
What is the InChIKey of ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The InChIKey is UTJCSOQWKZMIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FINO3S/c1-4-27-20(26)10-17-12(2)16-9-19(25)24(15-7-5-6-14(22)8-15)11-18(16)13(3)21(17)28-23/h5-8H,4,9-11H2,1-3H3.
What are the key properties of ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate has a molecular weight of 513.37 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate is sourced from PubChem (CID 129195559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).