[(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate

C18H20N2O6S — CID 11463484

IUPAC[(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2cc(C)cc3c(=S)[nH]c(=O)[nH]c23)C[C@@H]1OC(C)=O
InChIInChI=1S/C18H20N2O6S/c1-8-4-11(16-12(5-8)17(27)20-18(23)19-16)13-6-14(25-10(3)22)15(26-13)7-24-9(2)21/h4-5,13-15H,6-7H2,1-3H3,(H2,19,20,23,27)/t13-,14+,15-/m1/s1
InChIKeyWPJZGKLHLGYWIM-QLFBSQMISA-N
MW392.43 g/mol
LogP2.22
Rot. Bonds4

About [(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate (PubChem CID 11463484) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate
PubChem CID11463484
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2cc(C)cc3c(=S)[nH]c(=O)[nH]c23)C[C@@H]1OC(C)=O
InChIInChI=1S/C18H20N2O6S/c1-8-4-11(16-12(5-8)17(27)20-18(23)19-16)13-6-14(25-10(3)22)15(26-13)7-24-9(2)21/h4-5,13-15H,6-7H2,1-3H3,(H2,19,20,23,27)/t13-,14+,15-/m1/s1
InChIKeyWPJZGKLHLGYWIM-QLFBSQMISA-N
XLogP2.22
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139882678
[(2R,3S,5S)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792084
[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
[(1R,9R,10S,11R)-10-acetyloxy-6-bromo-4-methyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate
CID 101333899
[(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 163296328
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 57385458
[(2R,3R,5R)-3-acetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 14214681
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68942558
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate
CID 101128167
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 167510866
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate (CID 11463484) is [(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2cc(C)cc3c(=S)[nH]c(=O)[nH]c23)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate?
The InChIKey is WPJZGKLHLGYWIM-QLFBSQMISA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-8-4-11(16-12(5-8)17(27)20-18(23)19-16)13-6-14(25-10(3)22)15(26-13)7-24-9(2)21/h4-5,13-15H,6-7H2,1-3H3,(H2,19,20,23,27)/t13-,14+,15-/m1/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate has a molecular weight of 392.43 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 11463484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).