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

C14H15BN2O4S — CID 171526660

IUPAC[3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
SMILESCOc1cc(B(O)O)ccc1-c1nc2c(c(=O)[nH]1)CSCC2
InChIInChI=1S/C14H15BN2O4S/c1-21-12-6-8(15(19)20)2-3-9(12)13-16-11-4-5-22-7-10(11)14(18)17-13/h2-3,6,19-20H,4-5,7H2,1H3,(H,16,17,18)
InChIKeyPWCYNTCFVRTUPU-UHFFFAOYSA-N
MW318.16 g/mol
LogP-0.09
Rot. Bonds3

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

[3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid (PubChem CID 171526660) has the molecular formula C14H15BN2O4S and a molecular weight of 318.16 g/mol. Its IUPAC name is [3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
PubChem CID171526660
Molecular FormulaC14H15BN2O4S
Molecular Weight318.16 g/mol
Exact Mass318.08
IUPAC Name[3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
SMILESCOc1cc(B(O)O)ccc1-c1nc2c(c(=O)[nH]1)CSCC2
InChIInChI=1S/C14H15BN2O4S/c1-21-12-6-8(15(19)20)2-3-9(12)13-16-11-4-5-22-7-10(11)14(18)17-13/h2-3,6,19-20H,4-5,7H2,1H3,(H,16,17,18)
InChIKeyPWCYNTCFVRTUPU-UHFFFAOYSA-N
XLogP-0.09
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 5-0.09
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-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid?
The IUPAC name of [3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid (CID 171526660) is [3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid.
What is the SMILES notation for [3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid?
The canonical SMILES for [3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid is COc1cc(B(O)O)ccc1-c1nc2c(c(=O)[nH]1)CSCC2.
What is the InChIKey of [3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid?
The InChIKey is PWCYNTCFVRTUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BN2O4S/c1-21-12-6-8(15(19)20)2-3-9(12)13-16-11-4-5-22-7-10(11)14(18)17-13/h2-3,6,19-20H,4-5,7H2,1H3,(H,16,17,18).
What are the key properties of [3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid?
[3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid has a molecular weight of 318.16 g/mol, XLogP of -0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid is sourced from PubChem (CID 171526660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).