[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate

C25H23BrN2O8S — CID 10651067

IUPAC[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C25H23BrN2O8S/c1-13(29)34-20-12-33-24(22(36-15(3)31)21(20)35-14(2)30)37-25-27-19-10-9-16(26)11-18(19)23(32)28(25)17-7-5-4-6-8-17/h4-11,20-22,24H,12H2,1-3H3/t20-,21+,22-,24+/m1/s1
InChIKeyQSVOKUCLXSSKDP-GBAAUQCPSA-N
MW591.44 g/mol
LogP3.39
Rot. Bonds6

About [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate (PubChem CID 10651067) has the molecular formula C25H23BrN2O8S and a molecular weight of 591.44 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate
PubChem CID10651067
Molecular FormulaC25H23BrN2O8S
Molecular Weight591.44 g/mol
Exact Mass590.04
IUPAC Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C25H23BrN2O8S/c1-13(29)34-20-12-33-24(22(36-15(3)31)21(20)35-14(2)30)37-25-27-19-10-9-16(26)11-18(19)23(32)28(25)17-7-5-4-6-8-17/h4-11,20-22,24H,12H2,1-3H3/t20-,21+,22-,24+/m1/s1
InChIKeyQSVOKUCLXSSKDP-GBAAUQCPSA-N
XLogP3.39
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate (CID 10651067) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate?
The InChIKey is QSVOKUCLXSSKDP-GBAAUQCPSA-N. The full InChI is InChI=1S/C25H23BrN2O8S/c1-13(29)34-20-12-33-24(22(36-15(3)31)21(20)35-14(2)30)37-25-27-19-10-9-16(26)11-18(19)23(32)28(25)17-7-5-4-6-8-17/h4-11,20-22,24H,12H2,1-3H3/t20-,21+,22-,24+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate?
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate has a molecular weight of 591.44 g/mol, XLogP of 3.39, 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-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate is sourced from PubChem (CID 10651067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).