3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one

C15H17N3O3S — CID 4084417

IUPAC3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)N1CCOCC1
InChIInChI=1S/C15H17N3O3S/c19-13(17-7-9-21-10-8-17)5-6-18-14(20)11-3-1-2-4-12(11)16-15(18)22/h1-4H,5-10H2,(H,16,22)
InChIKeyUKJVSVOXCZPVLK-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.31
Rot. Bonds3

About 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4084417) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4084417
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)N1CCOCC1
InChIInChI=1S/C15H17N3O3S/c19-13(17-7-9-21-10-8-17)5-6-18-14(20)11-3-1-2-4-12(11)16-15(18)22/h1-4H,5-10H2,(H,16,22)
InChIKeyUKJVSVOXCZPVLK-UHFFFAOYSA-N
XLogP1.31
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4084417) is 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)N1CCOCC1.
What is the InChIKey of 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is UKJVSVOXCZPVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-13(17-7-9-21-10-8-17)5-6-18-14(20)11-3-1-2-4-12(11)16-15(18)22/h1-4H,5-10H2,(H,16,22).
What are the key properties of 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 319.39 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4084417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).