5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol

C25H20N2O4S — CID 139225918

IUPAC5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol
SMILESCOc1ccc(-c2nc3c(c(Sc4ccccc4)n2)Cc2ccc(OC)cc2O3)c(O)c1
InChIInChI=1S/C25H20N2O4S/c1-29-16-10-11-19(21(28)13-16)23-26-24-20(25(27-23)32-18-6-4-3-5-7-18)12-15-8-9-17(30-2)14-22(15)31-24/h3-11,13-14,28H,12H2,1-2H3
InChIKeyPXKYQBLHVFDGCN-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.71
Rot. Bonds5

About 5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol

5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol (PubChem CID 139225918) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol.

Molecular Properties

Compound Name5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol
PubChem CID139225918
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol
SMILESCOc1ccc(-c2nc3c(c(Sc4ccccc4)n2)Cc2ccc(OC)cc2O3)c(O)c1
InChIInChI=1S/C25H20N2O4S/c1-29-16-10-11-19(21(28)13-16)23-26-24-20(25(27-23)32-18-6-4-3-5-7-18)12-15-8-9-17(30-2)14-22(15)31-24/h3-11,13-14,28H,12H2,1-2H3
InChIKeyPXKYQBLHVFDGCN-UHFFFAOYSA-N
XLogP5.71
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol with MolForge

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Related Compounds

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2-[4-(dimethylamino)-5H-chromeno[2,3-d]pyrimidin-2-yl]phenol
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2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane
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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol?
The IUPAC name of 5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol (CID 139225918) is 5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol.
What is the SMILES notation for 5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol?
The canonical SMILES for 5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol is COc1ccc(-c2nc3c(c(Sc4ccccc4)n2)Cc2ccc(OC)cc2O3)c(O)c1.
What is the InChIKey of 5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol?
The InChIKey is PXKYQBLHVFDGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-29-16-10-11-19(21(28)13-16)23-26-24-20(25(27-23)32-18-6-4-3-5-7-18)12-15-8-9-17(30-2)14-22(15)31-24/h3-11,13-14,28H,12H2,1-2H3.
What are the key properties of 5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol?
5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol has a molecular weight of 444.51 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(8-methoxy-4-phenylsulfanyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol is sourced from PubChem (CID 139225918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).