4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one

C24H29N3O2S — CID 134310741

IUPAC4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one
SMILESCCSc1ccc(OCCN)c(-c2cn(C)c(=O)c3ccc(/C(C)=C/NC)cc23)c1
InChIInChI=1S/C24H29N3O2S/c1-5-30-18-7-9-23(29-11-10-25)21(13-18)22-15-27(4)24(28)19-8-6-17(12-20(19)22)16(2)14-26-3/h6-9,12-15,26H,5,10-11,25H2,1-4H3/b16-14+
InChIKeyGEAXESFWGOFXQQ-JQIJEIRASA-N
MW423.58 g/mol
LogP4.24
Rot. Bonds8

About 4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one

4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one (PubChem CID 134310741) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one
PubChem CID134310741
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one
SMILESCCSc1ccc(OCCN)c(-c2cn(C)c(=O)c3ccc(/C(C)=C/NC)cc23)c1
InChIInChI=1S/C24H29N3O2S/c1-5-30-18-7-9-23(29-11-10-25)21(13-18)22-15-27(4)24(28)19-8-6-17(12-20(19)22)16(2)14-26-3/h6-9,12-15,26H,5,10-11,25H2,1-4H3/b16-14+
InChIKeyGEAXESFWGOFXQQ-JQIJEIRASA-N
XLogP4.24
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one?
The IUPAC name of 4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one (CID 134310741) is 4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one.
What is the SMILES notation for 4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one?
The canonical SMILES for 4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one is CCSc1ccc(OCCN)c(-c2cn(C)c(=O)c3ccc(/C(C)=C/NC)cc23)c1.
What is the InChIKey of 4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one?
The InChIKey is GEAXESFWGOFXQQ-JQIJEIRASA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-5-30-18-7-9-23(29-11-10-25)21(13-18)22-15-27(4)24(28)19-8-6-17(12-20(19)22)16(2)14-26-3/h6-9,12-15,26H,5,10-11,25H2,1-4H3/b16-14+.
What are the key properties of 4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one?
4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one has a molecular weight of 423.58 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one is sourced from PubChem (CID 134310741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).