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

C15H17N3O3S — CID 78341536

IUPAC3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C(CCN1C(=O)C2C=CC=CC2=NC1=S)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/h1-4,11H,5-10H2
InChIKeyCGWJBLMDOFJXKN-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.55
Rot. Bonds3

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

3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78341536) 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-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78341536
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C(CCN1C(=O)C2C=CC=CC2=NC1=S)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/h1-4,11H,5-10H2
InChIKeyCGWJBLMDOFJXKN-UHFFFAOYSA-N
XLogP0.55
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate
CID 73453160
N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide
CID 78327668
(1R,2S,6R,7R)-4-(3-morpholin-4-yl-3-oxopropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450185
5-ethyl-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17033693
3-(2-chloroethyl)-4aH-quinazoline-2,4-dione
CID 71650918
3-methyl-1-(3-morpholin-4-yl-3-oxopropyl)pyrrole-2,5-dione
CID 113224932
4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid
CID 75189613
N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78343273
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one
CID 78316232
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4aH-quinazoline-2,4-dione
CID 24871281
5,5-dimethyl-3-(3-morpholin-4-yl-3-oxopropyl)imidazolidine-2,4-dione
CID 60655462

Frequently Asked Questions

What is the IUPAC name of 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one (CID 78341536) is 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one is O=C(CCN1C(=O)C2C=CC=CC2=NC1=S)N1CCOCC1.
What is the InChIKey of 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is CGWJBLMDOFJXKN-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/h1-4,11H,5-10H2.
What are the key properties of 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one?
3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 319.39 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78341536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).