3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione

C21H23NO5S — CID 11258128

IUPAC3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)CC2c3ccccc3C=CN2C(C)=O)C1=O
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/h4-9,12,16,18-19H,10-11H2,1-3H3
InChIKeyQEJURISYASSXTP-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.77
Rot. Bonds6

About 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione

3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (PubChem CID 11258128) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
PubChem CID11258128
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)CC2c3ccccc3C=CN2C(C)=O)C1=O
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/h4-9,12,16,18-19H,10-11H2,1-3H3
InChIKeyQEJURISYASSXTP-UHFFFAOYSA-N
XLogP2.77
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione
CID 11176137
4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylsulfanylpropyl)-2H-furan-5-one
CID 69136164
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione
CID 90865904
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione
CID 91420211
methyl 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylate
CID 102474859

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (CID 11258128) is 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is CSC(C)CC1OC(=O)C(C(=O)CC2c3ccccc3C=CN2C(C)=O)C1=O.
What is the InChIKey of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The InChIKey is QEJURISYASSXTP-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/h4-9,12,16,18-19H,10-11H2,1-3H3.
What are the key properties of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione has a molecular weight of 401.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 11258128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).