[4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate

C22H23BrO5S — CID 58515880

IUPAC[4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(c2cc(-c3cc(Br)cs3)ccc2C)C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C22H23BrO5S/c1-12-7-8-13(16-10-14(23)11-29-16)9-15(12)17-18(24)21(2,3)28-22(4,5)19(17)27-20(25)26-6/h7-11H,1-6H3
InChIKeyXRJZSABXDGMKEU-UHFFFAOYSA-N
MW479.39 g/mol
LogP6.14
Rot. Bonds3

About [4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate

[4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate (PubChem CID 58515880) has the molecular formula C22H23BrO5S and a molecular weight of 479.39 g/mol. Its IUPAC name is [4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate.

Molecular Properties

Compound Name[4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate
PubChem CID58515880
Molecular FormulaC22H23BrO5S
Molecular Weight479.39 g/mol
Exact Mass478.04
IUPAC Name[4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(c2cc(-c3cc(Br)cs3)ccc2C)C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C22H23BrO5S/c1-12-7-8-13(16-10-14(23)11-29-16)9-15(12)17-18(24)21(2,3)28-22(4,5)19(17)27-20(25)26-6/h7-11H,1-6H3
InChIKeyXRJZSABXDGMKEU-UHFFFAOYSA-N
XLogP6.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.39
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate?
The IUPAC name of [4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate (CID 58515880) is [4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate.
What is the SMILES notation for [4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate?
The canonical SMILES for [4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate is COC(=O)OC1=C(c2cc(-c3cc(Br)cs3)ccc2C)C(=O)C(C)(C)OC1(C)C.
What is the InChIKey of [4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate?
The InChIKey is XRJZSABXDGMKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrO5S/c1-12-7-8-13(16-10-14(23)11-29-16)9-15(12)17-18(24)21(2,3)28-22(4,5)19(17)27-20(25)26-6/h7-11H,1-6H3.
What are the key properties of [4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate?
[4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate has a molecular weight of 479.39 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-bromothiophen-2-yl)-2-methylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] methyl carbonate is sourced from PubChem (CID 58515880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).