6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C28H23N5O6S2 — CID 124530452

IUPAC6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(C(c3ccccn3)c3c(O)n(-c4ccc(OC)cc4)c(=S)[nH]c3=O)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C28H23N5O6S2/c1-38-17-10-6-15(7-11-17)32-25(36)21(23(34)30-27(32)40)20(19-5-3-4-14-29-19)22-24(35)31-28(41)33(26(22)37)16-8-12-18(39-2)13-9-16/h3-14,20,36-37H,1-2H3,(H,30,34,40)(H,31,35,41)
InChIKeyOAKCWLNIQYKUER-UHFFFAOYSA-N
MW589.66 g/mol
LogP4.11
Rot. Bonds7

About 6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 124530452) has the molecular formula C28H23N5O6S2 and a molecular weight of 589.66 g/mol. Its IUPAC name is 6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID124530452
Molecular FormulaC28H23N5O6S2
Molecular Weight589.66 g/mol
Exact Mass589.11
IUPAC Name6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(C(c3ccccn3)c3c(O)n(-c4ccc(OC)cc4)c(=S)[nH]c3=O)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C28H23N5O6S2/c1-38-17-10-6-15(7-11-17)32-25(36)21(23(34)30-27(32)40)20(19-5-3-4-14-29-19)22-24(35)31-28(41)33(26(22)37)16-8-12-18(39-2)13-9-16/h3-14,20,36-37H,1-2H3,(H,30,34,40)(H,31,35,41)
InChIKeyOAKCWLNIQYKUER-UHFFFAOYSA-N
XLogP4.11
TPSA147.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 124530452) is 6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1ccc(-n2c(O)c(C(c3ccccn3)c3c(O)n(-c4ccc(OC)cc4)c(=S)[nH]c3=O)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OAKCWLNIQYKUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O6S2/c1-38-17-10-6-15(7-11-17)32-25(36)21(23(34)30-27(32)40)20(19-5-3-4-14-29-19)22-24(35)31-28(41)33(26(22)37)16-8-12-18(39-2)13-9-16/h3-14,20,36-37H,1-2H3,(H,30,34,40)(H,31,35,41).
What are the key properties of 6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 589.66 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 124530452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).