4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

C27H25NO4S — CID 54690960

IUPAC4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCc1cc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)ccc1OCc1cccnc1
InChIInChI=1S/C27H25NO4S/c1-17(2)21-8-4-5-9-25(21)33-26-22(29)14-24(32-27(26)30)20-10-11-23(18(3)13-20)31-16-19-7-6-12-28-15-19/h4-15,17,29H,16H2,1-3H3
InChIKeyUTZFGJXEHDPZKT-UHFFFAOYSA-N
MW459.57 g/mol
LogP6.57
Rot. Bonds7

About 4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (PubChem CID 54690960) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
PubChem CID54690960
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCc1cc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)ccc1OCc1cccnc1
InChIInChI=1S/C27H25NO4S/c1-17(2)21-8-4-5-9-25(21)33-26-22(29)14-24(32-27(26)30)20-10-11-23(18(3)13-20)31-16-19-7-6-12-28-15-19/h4-15,17,29H,16H2,1-3H3
InChIKeyUTZFGJXEHDPZKT-UHFFFAOYSA-N
XLogP6.57
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The IUPAC name of 4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (CID 54690960) is 4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is Cc1cc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)ccc1OCc1cccnc1.
What is the InChIKey of 4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The InChIKey is UTZFGJXEHDPZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-17(2)21-8-4-5-9-25(21)33-26-22(29)14-24(32-27(26)30)20-10-11-23(18(3)13-20)31-16-19-7-6-12-28-15-19/h4-15,17,29H,16H2,1-3H3.
What are the key properties of 4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one has a molecular weight of 459.57 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 54690960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).