4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one

C18H20N2O4S — CID 123555380

IUPAC4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cccc(S(O)(O)NCCO)c2)c2ccccc2c1=O
InChIInChI=1S/C18H20N2O4S/c1-20-12-17(15-7-2-3-8-16(15)18(20)22)13-5-4-6-14(11-13)25(23,24)19-9-10-21/h2-8,11-12,19,21,23-24H,9-10H2,1H3
InChIKeyBNIREBNNBDPGOU-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.81
Rot. Bonds5

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

4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one (PubChem CID 123555380) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one
PubChem CID123555380
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cccc(S(O)(O)NCCO)c2)c2ccccc2c1=O
InChIInChI=1S/C18H20N2O4S/c1-20-12-17(15-7-2-3-8-16(15)18(20)22)13-5-4-6-14(11-13)25(23,24)19-9-10-21/h2-8,11-12,19,21,23-24H,9-10H2,1H3
InChIKeyBNIREBNNBDPGOU-UHFFFAOYSA-N
XLogP2.81
TPSA94.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one (CID 123555380) is 4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one is Cn1cc(-c2cccc(S(O)(O)NCCO)c2)c2ccccc2c1=O.
What is the InChIKey of 4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one?
The InChIKey is BNIREBNNBDPGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-20-12-17(15-7-2-3-8-16(15)18(20)22)13-5-4-6-14(11-13)25(23,24)19-9-10-21/h2-8,11-12,19,21,23-24H,9-10H2,1H3.
What are the key properties of 4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one?
4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one has a molecular weight of 360.44 g/mol, XLogP of 2.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[dihydroxy-(2-hydroxyethylamino)-λ4-sulfanyl]phenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 123555380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).