4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one

C18H19FN2O3S — CID 123380235

IUPAC4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one
SMILESCCNS(O)(O)c1cccc(-c2cn(C)c(=O)c3ccc(F)cc23)c1
InChIInChI=1S/C18H19FN2O3S/c1-3-20-25(23,24)14-6-4-5-12(9-14)17-11-21(2)18(22)15-8-7-13(19)10-16(15)17/h4-11,20,23-24H,3H2,1-2H3
InChIKeyNGJJFHONIOPXDL-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.98
Rot. Bonds4

About 4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one

4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one (PubChem CID 123380235) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one
PubChem CID123380235
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one
SMILESCCNS(O)(O)c1cccc(-c2cn(C)c(=O)c3ccc(F)cc23)c1
InChIInChI=1S/C18H19FN2O3S/c1-3-20-25(23,24)14-6-4-5-12(9-14)17-11-21(2)18(22)15-8-7-13(19)10-16(15)17/h4-11,20,23-24H,3H2,1-2H3
InChIKeyNGJJFHONIOPXDL-UHFFFAOYSA-N
XLogP3.98
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one (CID 123380235) is 4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one is CCNS(O)(O)c1cccc(-c2cn(C)c(=O)c3ccc(F)cc23)c1.
What is the InChIKey of 4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one?
The InChIKey is NGJJFHONIOPXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-3-20-25(23,24)14-6-4-5-12(9-14)17-11-21(2)18(22)15-8-7-13(19)10-16(15)17/h4-11,20,23-24H,3H2,1-2H3.
What are the key properties of 4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one?
4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one has a molecular weight of 362.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[ethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-6-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 123380235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).