4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one

C18H18FNO3S — CID 123249618

IUPAC4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCCS(O)(O)c1cccc(-c2cn(C)c(=O)c3cc(F)ccc23)c1
InChIInChI=1S/C18H18FNO3S/c1-3-24(22,23)14-6-4-5-12(9-14)17-11-20(2)18(21)16-10-13(19)7-8-15(16)17/h4-11,22-23H,3H2,1-2H3
InChIKeyKPLSGXHPPAQVSI-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.47
Rot. Bonds3

About 4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one

4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one (PubChem CID 123249618) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one
PubChem CID123249618
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCCS(O)(O)c1cccc(-c2cn(C)c(=O)c3cc(F)ccc23)c1
InChIInChI=1S/C18H18FNO3S/c1-3-24(22,23)14-6-4-5-12(9-14)17-11-20(2)18(21)16-10-13(19)7-8-15(16)17/h4-11,22-23H,3H2,1-2H3
InChIKeyKPLSGXHPPAQVSI-UHFFFAOYSA-N
XLogP4.47
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one
CID 118021878
4-(3-aminophenyl)-6-fluoro-2-methylisoquinolin-1-one
CID 134310818
4-ethyl-7-fluoro-2-methylisoquinolin-1-one
CID 115063450
4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one
CID 123555380
4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one
CID 118027894
8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
CID 123982512
4-(4-fluorophenyl)-2-methylisoquinolin-1-one
CID 134913964
2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one
CID 155346396
4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one
CID 134310761
4-bromo-6-fluoro-2-methylisoquinolin-1-one
CID 118021521
N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide
CID 118022460
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928

Frequently Asked Questions

What is the IUPAC name of 4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one (CID 123249618) is 4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one is CCS(O)(O)c1cccc(-c2cn(C)c(=O)c3cc(F)ccc23)c1.
What is the InChIKey of 4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one?
The InChIKey is KPLSGXHPPAQVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-3-24(22,23)14-6-4-5-12(9-14)17-11-20(2)18(21)16-10-13(19)7-8-15(16)17/h4-11,22-23H,3H2,1-2H3.
What are the key properties of 4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one?
4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one has a molecular weight of 347.41 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 123249618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).