3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one

C29H28FNO4S — CID 54681346

IUPAC3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one
SMILESCC(C)CC(SCc1ccccc1)c1c(O)cc(-c2ccc(OCc3cccnc3)c(F)c2)oc1=O
InChIInChI=1S/C29H28FNO4S/c1-19(2)13-27(36-18-20-7-4-3-5-8-20)28-24(32)15-26(35-29(28)33)22-10-11-25(23(30)14-22)34-17-21-9-6-12-31-16-21/h3-12,14-16,19,27,32H,13,17-18H2,1-2H3
InChIKeyHOJZNTUQKLNOMQ-UHFFFAOYSA-N
MW505.61 g/mol
LogP7.15
Rot. Bonds10

About 3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one

3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one (PubChem CID 54681346) has the molecular formula C29H28FNO4S and a molecular weight of 505.61 g/mol. Its IUPAC name is 3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one
PubChem CID54681346
Molecular FormulaC29H28FNO4S
Molecular Weight505.61 g/mol
Exact Mass505.17
IUPAC Name3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one
SMILESCC(C)CC(SCc1ccccc1)c1c(O)cc(-c2ccc(OCc3cccnc3)c(F)c2)oc1=O
InChIInChI=1S/C29H28FNO4S/c1-19(2)13-27(36-18-20-7-4-3-5-8-20)28-24(32)15-26(35-29(28)33)22-10-11-25(23(30)14-22)34-17-21-9-6-12-31-16-21/h3-12,14-16,19,27,32H,13,17-18H2,1-2H3
InChIKeyHOJZNTUQKLNOMQ-UHFFFAOYSA-N
XLogP7.15
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one?
The IUPAC name of 3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one (CID 54681346) is 3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one.
What is the SMILES notation for 3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one?
The canonical SMILES for 3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one is CC(C)CC(SCc1ccccc1)c1c(O)cc(-c2ccc(OCc3cccnc3)c(F)c2)oc1=O.
What is the InChIKey of 3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one?
The InChIKey is HOJZNTUQKLNOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO4S/c1-19(2)13-27(36-18-20-7-4-3-5-8-20)28-24(32)15-26(35-29(28)33)22-10-11-25(23(30)14-22)34-17-21-9-6-12-31-16-21/h3-12,14-16,19,27,32H,13,17-18H2,1-2H3.
What are the key properties of 3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one?
3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one has a molecular weight of 505.61 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylsulfanyl-3-methylbutyl)-6-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-hydroxypyran-2-one is sourced from PubChem (CID 54681346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).