3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one

C19H25N3O3S — CID 46674519

IUPAC3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1CN(C(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)CCO1
InChIInChI=1S/C19H25N3O3S/c1-14-13-21(11-12-25-14)17(23)9-3-2-6-10-22-18(24)15-7-4-5-8-16(15)20-19(22)26/h4-5,7-8,14H,2-3,6,9-13H2,1H3,(H,20,26)
InChIKeyZRZNRSMLNJGAJJ-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.87
Rot. Bonds6

About 3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 46674519) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID46674519
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1CN(C(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)CCO1
InChIInChI=1S/C19H25N3O3S/c1-14-13-21(11-12-25-14)17(23)9-3-2-6-10-22-18(24)15-7-4-5-8-16(15)20-19(22)26/h4-5,7-8,14H,2-3,6,9-13H2,1H3,(H,20,26)
InChIKeyZRZNRSMLNJGAJJ-UHFFFAOYSA-N
XLogP2.87
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 46674519) is 3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one is CC1CN(C(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)CCO1.
What is the InChIKey of 3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ZRZNRSMLNJGAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-14-13-21(11-12-25-14)17(23)9-3-2-6-10-22-18(24)15-7-4-5-8-16(15)20-19(22)26/h4-5,7-8,14H,2-3,6,9-13H2,1H3,(H,20,26).
What are the key properties of 3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 375.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 46674519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).