[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate

C25H24N2O7S2 — CID 10816000

IUPAC[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2nc3ccccc3c(=S)n2-c2ccccc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C25H24N2O7S2/c1-14(28)32-20-13-31-24(22(34-16(3)30)21(20)33-15(2)29)36-25-26-19-12-8-7-11-18(19)23(35)27(25)17-9-5-4-6-10-17/h4-12,20-22,24H,13H2,1-3H3/t20-,21+,22-,24+/m1/s1
InChIKeyUIXHCWSHXXDLKB-GBAAUQCPSA-N
MW528.61 g/mol
LogP4.00
Rot. Bonds6

About [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate (PubChem CID 10816000) has the molecular formula C25H24N2O7S2 and a molecular weight of 528.61 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate
PubChem CID10816000
Molecular FormulaC25H24N2O7S2
Molecular Weight528.61 g/mol
Exact Mass528.10
IUPAC Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2nc3ccccc3c(=S)n2-c2ccccc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C25H24N2O7S2/c1-14(28)32-20-13-31-24(22(34-16(3)30)21(20)33-15(2)29)36-25-26-19-12-8-7-11-18(19)23(35)27(25)17-9-5-4-6-10-17/h4-12,20-22,24H,13H2,1-3H3/t20-,21+,22-,24+/m1/s1
InChIKeyUIXHCWSHXXDLKB-GBAAUQCPSA-N
XLogP4.00
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] 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

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate
CID 10577684
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate
CID 10651067
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(6-fluoro-3-pyridinyl)sulfanyl]oxan-3-yl] acetate
CID 67233052
[(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate
CID 155932492
[(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate
CID 162510937
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate
CID 169100342
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102240587
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-formylindol-1-yl)oxan-3-yl] acetate
CID 50993297
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
(3R)-1-(4-methoxyphenyl)-3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1332861
[4,5-diacetyloxy-6-[4-(naphthalen-2-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate
CID 59360683
[3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 18884427

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate (CID 10816000) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2nc3ccccc3c(=S)n2-c2ccccc2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate?
The InChIKey is UIXHCWSHXXDLKB-GBAAUQCPSA-N. The full InChI is InChI=1S/C25H24N2O7S2/c1-14(28)32-20-13-31-24(22(34-16(3)30)21(20)33-15(2)29)36-25-26-19-12-8-7-11-18(19)23(35)27(25)17-9-5-4-6-10-17/h4-12,20-22,24H,13H2,1-3H3/t20-,21+,22-,24+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate?
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate has a molecular weight of 528.61 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate is sourced from PubChem (CID 10816000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).