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

C25H24N2O8S — CID 10577684

IUPAC[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2nc3ccccc3c(=O)n2-c2ccccc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C25H24N2O8S/c1-14(28)33-20-13-32-24(22(35-16(3)30)21(20)34-15(2)29)36-25-26-19-12-8-7-11-18(19)23(31)27(25)17-9-5-4-6-10-17/h4-12,20-22,24H,13H2,1-3H3/t20-,21+,22-,24+/m1/s1
InChIKeyHOMSFKALFYGTNK-GBAAUQCPSA-N
MW512.54 g/mol
LogP2.63
Rot. Bonds6

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

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate (PubChem CID 10577684) has the molecular formula C25H24N2O8S and a molecular weight of 512.54 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate
PubChem CID10577684
Molecular FormulaC25H24N2O8S
Molecular Weight512.54 g/mol
Exact Mass512.13
IUPAC Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2nc3ccccc3c(=O)n2-c2ccccc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C25H24N2O8S/c1-14(28)33-20-13-32-24(22(35-16(3)30)21(20)34-15(2)29)36-25-26-19-12-8-7-11-18(19)23(31)27(25)17-9-5-4-6-10-17/h4-12,20-22,24H,13H2,1-3H3/t20-,21+,22-,24+/m1/s1
InChIKeyHOMSFKALFYGTNK-GBAAUQCPSA-N
XLogP2.63
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 52.63
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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Related Compounds

[(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-(3-phenyl-4-sulfanylidenequinazolin-2-yl)sulfanyloxan-3-yl] acetate
CID 10816000
(3R)-1-(4-methoxyphenyl)-3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1332861
S-(4-oxo-3-phenylquinazolin-2-yl) benzenecarbothioate
CID 134092715
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
[(3R,6S)-4,5-diacetyloxy-6-[(R)-(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]sulfanyloxan-3-yl] acetate
CID 155932492
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 18196963
2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2358352
2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 7390011
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 39855329

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate (CID 10577684) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2nc3ccccc3c(=O)n2-c2ccccc2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate?
The InChIKey is HOMSFKALFYGTNK-GBAAUQCPSA-N. The full InChI is InChI=1S/C25H24N2O8S/c1-14(28)33-20-13-32-24(22(35-16(3)30)21(20)34-15(2)29)36-25-26-19-12-8-7-11-18(19)23(31)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-(4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate?
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate has a molecular weight of 512.54 g/mol, XLogP of 2.63, 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-(4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate is sourced from PubChem (CID 10577684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).