7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one

C22H21N3O4S — CID 3244938

IUPAC7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCc2ccccc2C1
InChIInChI=1S/C22H21N3O4S/c26-20(24-9-7-14-4-1-2-5-15(14)12-24)6-3-8-25-21(27)16-10-18-19(29-13-28-18)11-17(16)23-22(25)30/h1-2,4-5,10-11H,3,6-9,12-13H2,(H,23,30)
InChIKeyLVWIXINAGAFEGG-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.15
Rot. Bonds4

About 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one

7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 3244938) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID3244938
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCc2ccccc2C1
InChIInChI=1S/C22H21N3O4S/c26-20(24-9-7-14-4-1-2-5-15(14)12-24)6-3-8-25-21(27)16-10-18-19(29-13-28-18)11-17(16)23-22(25)30/h1-2,4-5,10-11H,3,6-9,12-13H2,(H,23,30)
InChIKeyLVWIXINAGAFEGG-UHFFFAOYSA-N
XLogP3.15
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 3244938) is 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one is O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCc2ccccc2C1.
What is the InChIKey of 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is LVWIXINAGAFEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c26-20(24-9-7-14-4-1-2-5-15(14)12-24)6-3-8-25-21(27)16-10-18-19(29-13-28-18)11-17(16)23-22(25)30/h1-2,4-5,10-11H,3,6-9,12-13H2,(H,23,30).
What are the key properties of 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 423.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 3244938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).