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

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Related Compounds

5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 55067546
6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5228102
3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one
CID 3690862
6-fluoro-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 172855816
3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one
CID 4053333
6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 88587837
3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one
CID 4094660
3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 63379599
3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one
CID 4099133
6-fluoro-N-(4-morpholin-4-ylbutyl)-4-oxo-1H-quinoline-2-carboxamide;methanesulfonic acid
CID 163332628
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 27887414
5-fluoro-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one
CID 117208472

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).