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

C14H12BN3O3S — CID 171526729

IUPAC[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
SMILESN#Cc1cc(B(O)O)ccc1-c1nc2c(c(=O)[nH]1)CSCC2
InChIInChI=1S/C14H12BN3O3S/c16-6-8-5-9(15(20)21)1-2-10(8)13-17-12-3-4-22-7-11(12)14(19)18-13/h1-2,5,20-21H,3-4,7H2,(H,17,18,19)
InChIKeyWMSGCVKOLGGAPW-UHFFFAOYSA-N
MW313.15 g/mol
LogP-0.22
Rot. Bonds2

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

[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid (PubChem CID 171526729) has the molecular formula C14H12BN3O3S and a molecular weight of 313.15 g/mol. Its IUPAC name is [3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
PubChem CID171526729
Molecular FormulaC14H12BN3O3S
Molecular Weight313.15 g/mol
Exact Mass313.07
IUPAC Name[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
SMILESN#Cc1cc(B(O)O)ccc1-c1nc2c(c(=O)[nH]1)CSCC2
InChIInChI=1S/C14H12BN3O3S/c16-6-8-5-9(15(20)21)1-2-10(8)13-17-12-3-4-22-7-11(12)14(19)18-13/h1-2,5,20-21H,3-4,7H2,(H,17,18,19)
InChIKeyWMSGCVKOLGGAPW-UHFFFAOYSA-N
XLogP-0.22
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 5-0.22
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-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
CID 171526660
[3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid
CID 171526641
[6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid
CID 171526748
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
[2,6-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-[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-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526810
2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 137010479
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
5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-7-carbonitrile
CID 58199998
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid
CID 168588207

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid?
The IUPAC name of [3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid (CID 171526729) is [3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid.
What is the SMILES notation for [3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid?
The canonical SMILES for [3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid is N#Cc1cc(B(O)O)ccc1-c1nc2c(c(=O)[nH]1)CSCC2.
What is the InChIKey of [3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid?
The InChIKey is WMSGCVKOLGGAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BN3O3S/c16-6-8-5-9(15(20)21)1-2-10(8)13-17-12-3-4-22-7-11(12)14(19)18-13/h1-2,5,20-21H,3-4,7H2,(H,17,18,19).
What are the key properties of [3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid?
[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid has a molecular weight of 313.15 g/mol, XLogP of -0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid is sourced from PubChem (CID 171526729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).