3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione

C13H13FN2O4S — CID 117261520

IUPAC3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(F)ccc2c(=O)n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H13FN2O4S/c14-8-1-2-10-11(7-8)15-13(18)16(12(10)17)9-3-5-21(19,20)6-4-9/h1-2,7,9H,3-6H2,(H,15,18)
InChIKeyGPCRIDSORVIWRJ-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.58
Rot. Bonds1

About 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione

3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione (PubChem CID 117261520) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione
PubChem CID117261520
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(F)ccc2c(=O)n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H13FN2O4S/c14-8-1-2-10-11(7-8)15-13(18)16(12(10)17)9-3-5-21(19,20)6-4-9/h1-2,7,9H,3-6H2,(H,15,18)
InChIKeyGPCRIDSORVIWRJ-UHFFFAOYSA-N
XLogP0.58
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

3-cyclopropyl-7-hydroxy-1H-quinazoline-2,4-dione
CID 117261706
2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one
CID 83805826
3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one
CID 117207164
3-cyclopentyl-7-methyl-1H-quinazoline-2,4-dione
CID 117261716
7-methyl-3-(1-methylpiperidin-4-yl)-1H-quinazoline-2,4-dione
CID 117261515
7-chloro-3-(1-methylpiperidin-4-yl)-1H-quinazoline-2,4-dione
CID 117261525
3-cyclohexyl-5-fluoro-1H-benzimidazol-2-one
CID 117208462
7-hydroxy-3-(oxan-4-yl)-1H-quinazoline-2,4-dione
CID 117261529
3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one
CID 117207061
3-cyclooctyl-1H-quinazoline-2,4-dione
CID 47148765
3-cyclopropyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117261419
7-fluoro-3-(furan-2-yl)-1H-quinazoline-2,4-dione
CID 117261551

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione (CID 117261520) is 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(F)ccc2c(=O)n1C1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione?
The InChIKey is GPCRIDSORVIWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c14-8-1-2-10-11(7-8)15-13(18)16(12(10)17)9-3-5-21(19,20)6-4-9/h1-2,7,9H,3-6H2,(H,15,18).
What are the key properties of 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione?
3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione has a molecular weight of 312.32 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 117261520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).