[6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid

C18H16BN3O3S — CID 171526748

IUPAC[6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid
SMILESO=c1[nH]c(-c2ccc(-c3ccc(B(O)O)cn3)cc2)nc2c1CSCC2
InChIInChI=1S/C18H16BN3O3S/c23-18-14-10-26-8-7-16(14)21-17(22-18)12-3-1-11(2-4-12)15-6-5-13(9-20-15)19(24)25/h1-6,9,24-25H,7-8,10H2,(H,21,22,23)
InChIKeyRIHBLCBMKFBURI-UHFFFAOYSA-N
MW365.22 g/mol
LogP0.97
Rot. Bonds3

About [6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid

[6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid (PubChem CID 171526748) has the molecular formula C18H16BN3O3S and a molecular weight of 365.22 g/mol. Its IUPAC name is [6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid
PubChem CID171526748
Molecular FormulaC18H16BN3O3S
Molecular Weight365.22 g/mol
Exact Mass365.10
IUPAC Name[6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid
SMILESO=c1[nH]c(-c2ccc(-c3ccc(B(O)O)cn3)cc2)nc2c1CSCC2
InChIInChI=1S/C18H16BN3O3S/c23-18-14-10-26-8-7-16(14)21-17(22-18)12-3-1-11(2-4-12)15-6-5-13(9-20-15)19(24)25/h1-6,9,24-25H,7-8,10H2,(H,21,22,23)
InChIKeyRIHBLCBMKFBURI-UHFFFAOYSA-N
XLogP0.97
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid
CID 171526641
2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526810
[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
CID 171526729
[2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
CID 171526825
[3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
CID 171526660
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526650
2-(4-bromo-3-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526753
2-[4-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526726
2-[4-(trifluoromethyl)phenyl]-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945434
2-(4-aminophenyl)-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945433
[6-(1,3-thiazol-5-yl)-3-pyridinyl]boronic acid
CID 164662483
2-(4-aminophenyl)-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945713

Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid (CID 171526748) is [6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid is O=c1[nH]c(-c2ccc(-c3ccc(B(O)O)cn3)cc2)nc2c1CSCC2.
What is the InChIKey of [6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid?
The InChIKey is RIHBLCBMKFBURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BN3O3S/c23-18-14-10-26-8-7-16(14)21-17(22-18)12-3-1-11(2-4-12)15-6-5-13(9-20-15)19(24)25/h1-6,9,24-25H,7-8,10H2,(H,21,22,23).
What are the key properties of [6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid?
[6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid has a molecular weight of 365.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 171526748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).