[3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate

C22H25BrO5S2 — CID 123314012

IUPAC[3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
SMILESCSC1CC(OC(C)=O)C(OC(C)=O)C(c2ccc(C)c(Cc3ccc(Br)s3)c2)O1
InChIInChI=1S/C22H25BrO5S2/c1-12-5-6-15(9-16(12)10-17-7-8-19(23)30-17)21-22(27-14(3)25)18(26-13(2)24)11-20(28-21)29-4/h5-9,18,20-22H,10-11H2,1-4H3
InChIKeyZCGAXVJGBLSGIY-UHFFFAOYSA-N
MW513.48 g/mol
LogP5.42
Rot. Bonds6

About [3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate

[3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate (PubChem CID 123314012) has the molecular formula C22H25BrO5S2 and a molecular weight of 513.48 g/mol. Its IUPAC name is [3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
PubChem CID123314012
Molecular FormulaC22H25BrO5S2
Molecular Weight513.48 g/mol
Exact Mass512.03
IUPAC Name[3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
SMILESCSC1CC(OC(C)=O)C(OC(C)=O)C(c2ccc(C)c(Cc3ccc(Br)s3)c2)O1
InChIInChI=1S/C22H25BrO5S2/c1-12-5-6-15(9-16(12)10-17-7-8-19(23)30-17)21-22(27-14(3)25)18(26-13(2)24)11-20(28-21)29-4/h5-9,18,20-22H,10-11H2,1-4H3
InChIKeyZCGAXVJGBLSGIY-UHFFFAOYSA-N
XLogP5.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate
CID 58242599
[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 169296425
[(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate
CID 129287881
[(3R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 70971388
[(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate
CID 145042062
[(2R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[(4-methylsulfanylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 71098872
[4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate
CID 123713381
sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate
CID 160513579
ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate
CID 166846001
[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 90183230
[(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane
CID 58242619
[6-[3-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-3-oxooxan-4-yl] acetate
CID 145041959

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate?
The IUPAC name of [3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate (CID 123314012) is [3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate?
The canonical SMILES for [3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate is CSC1CC(OC(C)=O)C(OC(C)=O)C(c2ccc(C)c(Cc3ccc(Br)s3)c2)O1.
What is the InChIKey of [3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate?
The InChIKey is ZCGAXVJGBLSGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrO5S2/c1-12-5-6-15(9-16(12)10-17-7-8-19(23)30-17)21-22(27-14(3)25)18(26-13(2)24)11-20(28-21)29-4/h5-9,18,20-22H,10-11H2,1-4H3.
What are the key properties of [3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate?
[3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate has a molecular weight of 513.48 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate is sourced from PubChem (CID 123314012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).