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

C19H17BN2O4S — CID 171526641

IUPAC[3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid
SMILESO=c1[nH]c(-c2ccc(-c3ccc(B(O)O)cc3O)cc2)nc2c1CSCC2
InChIInChI=1S/C19H17BN2O4S/c23-17-9-13(20(25)26)5-6-14(17)11-1-3-12(4-2-11)18-21-16-7-8-27-10-15(16)19(24)22-18/h1-6,9,23,25-26H,7-8,10H2,(H,21,22,24)
InChIKeyVWEXBMXSWAZQKF-UHFFFAOYSA-N
MW380.23 g/mol
LogP1.28
Rot. Bonds3

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

[3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid (PubChem CID 171526641) has the molecular formula C19H17BN2O4S and a molecular weight of 380.23 g/mol. Its IUPAC name is [3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid
PubChem CID171526641
Molecular FormulaC19H17BN2O4S
Molecular Weight380.23 g/mol
Exact Mass380.10
IUPAC Name[3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid
SMILESO=c1[nH]c(-c2ccc(-c3ccc(B(O)O)cc3O)cc2)nc2c1CSCC2
InChIInChI=1S/C19H17BN2O4S/c23-17-9-13(20(25)26)5-6-14(17)11-1-3-12(4-2-11)18-21-16-7-8-27-10-15(16)19(24)22-18/h1-6,9,23,25-26H,7-8,10H2,(H,21,22,24)
InChIKeyVWEXBMXSWAZQKF-UHFFFAOYSA-N
XLogP1.28
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
CID 171526729
[6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid
CID 171526748
[3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
CID 171526660
[2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
CID 171526825
2-(4-bromo-3-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526753
2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526810
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-[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-[2-[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]propan-2-yloxy]ethylcarbamic acid
CID 177334052
2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 137010479
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135830947
2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975277

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid?
The IUPAC name of [3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid (CID 171526641) is [3-hydroxy-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-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid?
The canonical SMILES for [3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid is O=c1[nH]c(-c2ccc(-c3ccc(B(O)O)cc3O)cc2)nc2c1CSCC2.
What is the InChIKey of [3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid?
The InChIKey is VWEXBMXSWAZQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BN2O4S/c23-17-9-13(20(25)26)5-6-14(17)11-1-3-12(4-2-11)18-21-16-7-8-27-10-15(16)19(24)22-18/h1-6,9,23,25-26H,7-8,10H2,(H,21,22,24).
What are the key properties of [3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid?
[3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid has a molecular weight of 380.23 g/mol, XLogP of 1.28, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid is sourced from PubChem (CID 171526641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).