2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one

C23H16FN3O4S — CID 2327972

IUPAC2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one
SMILESCC(=O)n1c(Nc2ccc(F)cc2)c(Sc2ccccc2[N+](=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C23H16FN3O4S/c1-14(28)26-22(25-16-12-10-15(24)11-13-16)21(17-6-2-3-7-18(17)23(26)29)32-20-9-5-4-8-19(20)27(30)31/h2-13,25H,1H3
InChIKeyKJCJWVHFQTYZKR-UHFFFAOYSA-N
MW449.46 g/mol
LogP5.60
Rot. Bonds5

About 2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one

2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one (PubChem CID 2327972) has the molecular formula C23H16FN3O4S and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one.

Molecular Properties

Compound Name2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one
PubChem CID2327972
Molecular FormulaC23H16FN3O4S
Molecular Weight449.46 g/mol
Exact Mass449.08
IUPAC Name2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one
SMILESCC(=O)n1c(Nc2ccc(F)cc2)c(Sc2ccccc2[N+](=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C23H16FN3O4S/c1-14(28)26-22(25-16-12-10-15(24)11-13-16)21(17-6-2-3-7-18(17)23(26)29)32-20-9-5-4-8-19(20)27(30)31/h2-13,25H,1H3
InChIKeyKJCJWVHFQTYZKR-UHFFFAOYSA-N
XLogP5.60
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-(2-nitrophenyl)sulfanyl-1H-quinolin-2-one
CID 54705774
4-(2-nitrophenyl)sulfanylnaphthalen-1-ol
CID 23239241
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
[5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate
CID 2368961
(2R)-N-(4-fluorophenyl)-2-(2-nitrophenoxy)propanamide
CID 7503743
N'-(4-fluorophenyl)sulfonyl-2-(2-nitrophenyl)sulfanylacetohydrazide
CID 134096706
methyl 2-(5-fluoro-2-nitrophenyl)sulfanylbenzoate
CID 174909125
5-fluoro-N'-hydroxy-2-(2-nitrophenyl)sulfanylbenzenecarboximidamide
CID 77004177
5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 58459238
1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one
CID 43793891
(1R)-1-[5-fluoro-2-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370307
[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid
CID 154195424

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one?
The IUPAC name of 2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one (CID 2327972) is 2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one.
What is the SMILES notation for 2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one?
The canonical SMILES for 2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one is CC(=O)n1c(Nc2ccc(F)cc2)c(Sc2ccccc2[N+](=O)[O-])c2ccccc2c1=O.
What is the InChIKey of 2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one?
The InChIKey is KJCJWVHFQTYZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4S/c1-14(28)26-22(25-16-12-10-15(24)11-13-16)21(17-6-2-3-7-18(17)23(26)29)32-20-9-5-4-8-19(20)27(30)31/h2-13,25H,1H3.
What are the key properties of 2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one?
2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one has a molecular weight of 449.46 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one is sourced from PubChem (CID 2327972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).