methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate

C22H17BrF2O5S — CID 91973157

IUPACmethyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate
SMILESCOC(=O)CC(c1ccc(F)c(F)c1)c1oc(CSc2ccc(Br)cc2)cc(=O)c1O
InChIInChI=1S/C22H17BrF2O5S/c1-29-20(27)10-16(12-2-7-17(24)18(25)8-12)22-21(28)19(26)9-14(30-22)11-31-15-5-3-13(23)4-6-15/h2-9,16,28H,10-11H2,1H3
InChIKeyGRJWEBYZJQZIJP-UHFFFAOYSA-N
MW511.34 g/mol
LogP5.37
Rot. Bonds7

About methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate

methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate (PubChem CID 91973157) has the molecular formula C22H17BrF2O5S and a molecular weight of 511.34 g/mol. Its IUPAC name is methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate
PubChem CID91973157
Molecular FormulaC22H17BrF2O5S
Molecular Weight511.34 g/mol
Exact Mass509.99
IUPAC Namemethyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate
SMILESCOC(=O)CC(c1ccc(F)c(F)c1)c1oc(CSc2ccc(Br)cc2)cc(=O)c1O
InChIInChI=1S/C22H17BrF2O5S/c1-29-20(27)10-16(12-2-7-17(24)18(25)8-12)22-21(28)19(26)9-14(30-22)11-31-15-5-3-13(23)4-6-15/h2-9,16,28H,10-11H2,1H3
InChIKeyGRJWEBYZJQZIJP-UHFFFAOYSA-N
XLogP5.37
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.34
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate
CID 97263954
methyl (3S)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97263429
methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate
CID 97265575
methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97265416
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(2-propan-2-ylpyrazol-3-yl)propanoate
CID 97265266
methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 71708425
methyl (3R)-3-[6-[(2-chlorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
CID 97264106
methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97266310
methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97266311
methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-quinoxalin-5-ylpropanoate
CID 97266887
methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methylpyrazol-3-yl)propanoate
CID 97266511
methyl 3-(3-bromo-4,5-dimethoxyphenyl)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]propanoate
CID 91973155

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate?
The IUPAC name of methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate (CID 91973157) is methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate?
The canonical SMILES for methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate is COC(=O)CC(c1ccc(F)c(F)c1)c1oc(CSc2ccc(Br)cc2)cc(=O)c1O.
What is the InChIKey of methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate?
The InChIKey is GRJWEBYZJQZIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF2O5S/c1-29-20(27)10-16(12-2-7-17(24)18(25)8-12)22-21(28)19(26)9-14(30-22)11-31-15-5-3-13(23)4-6-15/h2-9,16,28H,10-11H2,1H3.
What are the key properties of methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate?
methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate has a molecular weight of 511.34 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(4-bromophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-difluorophenyl)propanoate is sourced from PubChem (CID 91973157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).