6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one

C14H16FN3O2S — CID 5228098

IUPAC6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(F)ccc2[nH]c(=S)n1CCN1CCOCC1
InChIInChI=1S/C14H16FN3O2S/c15-10-1-2-12-11(9-10)13(19)18(14(21)16-12)4-3-17-5-7-20-8-6-17/h1-2,9H,3-8H2,(H,16,21)
InChIKeyGNUKBNMNLBKBKJ-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.53
Rot. Bonds3

About 6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one

6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 5228098) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID5228098
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(F)ccc2[nH]c(=S)n1CCN1CCOCC1
InChIInChI=1S/C14H16FN3O2S/c15-10-1-2-12-11(9-10)13(19)18(14(21)16-12)4-3-17-5-7-20-8-6-17/h1-2,9H,3-8H2,(H,16,21)
InChIKeyGNUKBNMNLBKBKJ-UHFFFAOYSA-N
XLogP1.53
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 5228098) is 6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2cc(F)ccc2[nH]c(=S)n1CCN1CCOCC1.
What is the InChIKey of 6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is GNUKBNMNLBKBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c15-10-1-2-12-11(9-10)13(19)18(14(21)16-12)4-3-17-5-7-20-8-6-17/h1-2,9H,3-8H2,(H,16,21).
What are the key properties of 6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 309.37 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 5228098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).