3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one

C17H18N2O2S — CID 99605129

IUPAC3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1[C@@H]1[C@H]2CCO[C@@H]2C12CCC2
InChIInChI=1S/C17H18N2O2S/c20-15-10-4-1-2-5-12(10)18-16(22)19(15)13-11-6-9-21-14(11)17(13)7-3-8-17/h1-2,4-5,11,13-14H,3,6-9H2,(H,18,22)/t11-,13-,14+/m1/s1
InChIKeyHVQGCHSMDJJGAI-BNOWGMLFSA-N
MW314.41 g/mol
LogP3.19
Rot. Bonds1

About 3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one

3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 99605129) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID99605129
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1[C@@H]1[C@H]2CCO[C@@H]2C12CCC2
InChIInChI=1S/C17H18N2O2S/c20-15-10-4-1-2-5-12(10)18-16(22)19(15)13-11-6-9-21-14(11)17(13)7-3-8-17/h1-2,4-5,11,13-14H,3,6-9H2,(H,18,22)/t11-,13-,14+/m1/s1
InChIKeyHVQGCHSMDJJGAI-BNOWGMLFSA-N
XLogP3.19
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one with MolForge

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Related Compounds

3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 80712974
2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one
CID 113229150
3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one
CID 95045417
3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51430057
4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99698577
3-cyclooctyl-1H-quinazoline-2,4-dione
CID 47148765
3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one
CID 4771217
3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 113226950
3-(oxolan-3-yl)-1H-quinazoline-2,4-dione
CID 117260899
3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99626028
3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 80523987
3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17171444

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one (CID 99605129) is 3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1[C@@H]1[C@H]2CCO[C@@H]2C12CCC2.
What is the InChIKey of 3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is HVQGCHSMDJJGAI-BNOWGMLFSA-N. The full InChI is InChI=1S/C17H18N2O2S/c20-15-10-4-1-2-5-12(10)18-16(22)19(15)13-11-6-9-21-14(11)17(13)7-3-8-17/h1-2,4-5,11,13-14H,3,6-9H2,(H,18,22)/t11-,13-,14+/m1/s1.
What are the key properties of 3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 314.41 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 99605129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).