3-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one

C13H13FN2OS — CID 167998285

IUPAC3-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C1C2C(F)=CC=CC2=NC(=S)N1C1CCCC1
InChIInChI=1S/C13H13FN2OS/c14-9-6-3-7-10-11(9)12(17)16(13(18)15-10)8-4-1-2-5-8/h3,6-8,11H,1-2,4-5H2
InChIKeyWDERBCMBJILACC-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.54
Rot. Bonds1

About 3-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one

3-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 167998285) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID167998285
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name3-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C1C2C(F)=CC=CC2=NC(=S)N1C1CCCC1
InChIInChI=1S/C13H13FN2OS/c14-9-6-3-7-10-11(9)12(17)16(13(18)15-10)8-4-1-2-5-8/h3,6-8,11H,1-2,4-5H2
InChIKeyWDERBCMBJILACC-UHFFFAOYSA-N
XLogP2.54
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one (CID 167998285) is 3-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one is O=C1C2C(F)=CC=CC2=NC(=S)N1C1CCCC1.
What is the InChIKey of 3-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is WDERBCMBJILACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c14-9-6-3-7-10-11(9)12(17)16(13(18)15-10)8-4-1-2-5-8/h3,6-8,11H,1-2,4-5H2.
What are the key properties of 3-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
3-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 264.32 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 167998285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).