[3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid

C20H19BN2O4S — CID 171526791

IUPAC[3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid
SMILESCOc1cc(B(O)O)ccc1-c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)cc1
InChIInChI=1S/C20H19BN2O4S/c1-27-18-10-14(21(25)26)6-7-15(18)12-2-4-13(5-3-12)19-22-17-8-9-28-11-16(17)20(24)23-19/h2-7,10,25-26H,8-9,11H2,1H3,(H,22,23,24)
InChIKeyLGTSXLUHEXXNCE-UHFFFAOYSA-N
MW394.26 g/mol
LogP1.58
Rot. Bonds4

About [3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid

[3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid (PubChem CID 171526791) has the molecular formula C20H19BN2O4S and a molecular weight of 394.26 g/mol. Its IUPAC name is [3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid
PubChem CID171526791
Molecular FormulaC20H19BN2O4S
Molecular Weight394.26 g/mol
Exact Mass394.12
IUPAC Name[3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid
SMILESCOc1cc(B(O)O)ccc1-c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)cc1
InChIInChI=1S/C20H19BN2O4S/c1-27-18-10-14(21(25)26)6-7-15(18)12-2-4-13(5-3-12)19-22-17-8-9-28-11-16(17)20(24)23-19/h2-7,10,25-26H,8-9,11H2,1H3,(H,22,23,24)
InChIKeyLGTSXLUHEXXNCE-UHFFFAOYSA-N
XLogP1.58
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid?
The IUPAC name of [3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid (CID 171526791) is [3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid.
What is the SMILES notation for [3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid?
The canonical SMILES for [3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid is COc1cc(B(O)O)ccc1-c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)cc1.
What is the InChIKey of [3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid?
The InChIKey is LGTSXLUHEXXNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BN2O4S/c1-27-18-10-14(21(25)26)6-7-15(18)12-2-4-13(5-3-12)19-22-17-8-9-28-11-16(17)20(24)23-19/h2-7,10,25-26H,8-9,11H2,1H3,(H,22,23,24).
What are the key properties of [3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid?
[3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid has a molecular weight of 394.26 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid is sourced from PubChem (CID 171526791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).