2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide

C20H19FN2O3S — CID 9365776

IUPAC2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
SMILESO=C(CN1C(=O)Cc2ccccc2C1=O)NCCSCc1ccccc1F
InChIInChI=1S/C20H19FN2O3S/c21-17-8-4-2-6-15(17)13-27-10-9-22-18(24)12-23-19(25)11-14-5-1-3-7-16(14)20(23)26/h1-8H,9-13H2,(H,22,24)
InChIKeyQMMNXPUHKZNAIP-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.40
Rot. Bonds7

About 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide

2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 9365776) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID9365776
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
SMILESO=C(CN1C(=O)Cc2ccccc2C1=O)NCCSCc1ccccc1F
InChIInChI=1S/C20H19FN2O3S/c21-17-8-4-2-6-15(17)13-27-10-9-22-18(24)12-23-19(25)11-14-5-1-3-7-16(14)20(23)26/h1-8H,9-13H2,(H,22,24)
InChIKeyQMMNXPUHKZNAIP-UHFFFAOYSA-N
XLogP2.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132131
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9143586
2-(2,4-dioxopyrimidin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 9490208
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 9425239
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(1-methylpiperidin-4-yl)acetamide
CID 99969880
N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9305460
3-(1,3-dioxoisoindol-2-yl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 8636592
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-methyl-N'-phenylacetohydrazide
CID 9480265
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 113201993
3-(2-fluorophenyl)-N-[2-(2-oxo-3H-indol-1-yl)ethyl]propanamide
CID 110730068
N'-benzyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-phenylacetohydrazide
CID 9206637

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide (CID 9365776) is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide is O=C(CN1C(=O)Cc2ccccc2C1=O)NCCSCc1ccccc1F.
What is the InChIKey of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is QMMNXPUHKZNAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c21-17-8-4-2-6-15(17)13-27-10-9-22-18(24)12-23-19(25)11-14-5-1-3-7-16(14)20(23)26/h1-8H,9-13H2,(H,22,24).
What are the key properties of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide?
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 386.45 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 9365776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).