2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile

C28H26ClN5O6S2 — CID 126110088

IUPAC2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C28H26ClN5O6S2/c1-31-23(35)20(24(36)32(2)27(31)41)19(21-25(37)33(3)28(42)34(4)26(21)38)16-10-17(29)22(18(11-16)39-5)40-13-15-9-7-6-8-14(15)12-30/h6-11,19,35,37H,13H2,1-5H3
InChIKeyFNEKVZRPOLKSRA-UHFFFAOYSA-N
MW628.13 g/mol
LogP3.92
Rot. Bonds7

About 2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile

2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126110088) has the molecular formula C28H26ClN5O6S2 and a molecular weight of 628.13 g/mol. Its IUPAC name is 2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID126110088
Molecular FormulaC28H26ClN5O6S2
Molecular Weight628.13 g/mol
Exact Mass627.10
IUPAC Name2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C28H26ClN5O6S2/c1-31-23(35)20(24(36)32(2)27(31)41)19(21-25(37)33(3)28(42)34(4)26(21)38)16-10-17(29)22(18(11-16)39-5)40-13-15-9-7-6-8-14(15)12-30/h6-11,19,35,37H,13H2,1-5H3
InChIKeyFNEKVZRPOLKSRA-UHFFFAOYSA-N
XLogP3.92
TPSA136.57 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile (CID 126110088) is 2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is FNEKVZRPOLKSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O6S2/c1-31-23(35)20(24(36)32(2)27(31)41)19(21-25(37)33(3)28(42)34(4)26(21)38)16-10-17(29)22(18(11-16)39-5)40-13-15-9-7-6-8-14(15)12-30/h6-11,19,35,37H,13H2,1-5H3.
What are the key properties of 2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile?
2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 628.13 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126110088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).