[4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid

C14H11BN4O2S — CID 165130478

IUPAC[4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid
SMILESN#Cc1csc2c(NCc3ccc(B(O)O)cc3)ncnc12
InChIInChI=1S/C14H11BN4O2S/c16-5-10-7-22-13-12(10)18-8-19-14(13)17-6-9-1-3-11(4-2-9)15(20)21/h1-4,7-8,20-21H,6H2,(H,17,18,19)
InChIKeyVLITUPILDMUUCT-UHFFFAOYSA-N
MW310.15 g/mol
LogP0.85
Rot. Bonds4

About [4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid

[4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid (PubChem CID 165130478) has the molecular formula C14H11BN4O2S and a molecular weight of 310.15 g/mol. Its IUPAC name is [4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid
PubChem CID165130478
Molecular FormulaC14H11BN4O2S
Molecular Weight310.15 g/mol
Exact Mass310.07
IUPAC Name[4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid
SMILESN#Cc1csc2c(NCc3ccc(B(O)O)cc3)ncnc12
InChIInChI=1S/C14H11BN4O2S/c16-5-10-7-22-13-12(10)18-8-19-14(13)17-6-9-1-3-11(4-2-9)15(20)21/h1-4,7-8,20-21H,6H2,(H,17,18,19)
InChIKeyVLITUPILDMUUCT-UHFFFAOYSA-N
XLogP0.85
TPSA102.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid (CID 165130478) is [4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid is N#Cc1csc2c(NCc3ccc(B(O)O)cc3)ncnc12.
What is the InChIKey of [4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid?
The InChIKey is VLITUPILDMUUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BN4O2S/c16-5-10-7-22-13-12(10)18-8-19-14(13)17-6-9-1-3-11(4-2-9)15(20)21/h1-4,7-8,20-21H,6H2,(H,17,18,19).
What are the key properties of [4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid?
[4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid has a molecular weight of 310.15 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 165130478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).