4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one

C21H23NO5S — CID 69136164

IUPAC4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one
SMILESCSC(C)CC1OC(=O)C(C(=O)CC2c3ccccc3C=CN2C(C)=O)=C1O
InChIInChI=1S/C21H23NO5S/c1-12(28-3)10-18-20(25)19(21(26)27-18)17(24)11-16-15-7-5-4-6-14(15)8-9-22(16)13(2)23/h4-9,12,16,18,25H,10-11H2,1-3H3
InChIKeyNNIOGMVVMIZZGX-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.40
Rot. Bonds6

About 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one

4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one (PubChem CID 69136164) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one
PubChem CID69136164
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one
SMILESCSC(C)CC1OC(=O)C(C(=O)CC2c3ccccc3C=CN2C(C)=O)=C1O
InChIInChI=1S/C21H23NO5S/c1-12(28-3)10-18-20(25)19(21(26)27-18)17(24)11-16-15-7-5-4-6-14(15)8-9-22(16)13(2)23/h4-9,12,16,18,25H,10-11H2,1-3H3
InChIKeyNNIOGMVVMIZZGX-UHFFFAOYSA-N
XLogP3.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one?
The IUPAC name of 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one (CID 69136164) is 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one.
What is the SMILES notation for 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one?
The canonical SMILES for 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one is CSC(C)CC1OC(=O)C(C(=O)CC2c3ccccc3C=CN2C(C)=O)=C1O.
What is the InChIKey of 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one?
The InChIKey is NNIOGMVVMIZZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-12(28-3)10-18-20(25)19(21(26)27-18)17(24)11-16-15-7-5-4-6-14(15)8-9-22(16)13(2)23/h4-9,12,16,18,25H,10-11H2,1-3H3.
What are the key properties of 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one?
4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one has a molecular weight of 401.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one is sourced from PubChem (CID 69136164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).