[4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid

C12H9BN2O3S — CID 167730220

IUPAC[4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid
SMILESO=c1[nH]cnc2scc(-c3ccc(B(O)O)cc3)c12
InChIInChI=1S/C12H9BN2O3S/c16-11-10-9(5-19-12(10)15-6-14-11)7-1-3-8(4-2-7)13(17)18/h1-6,17-18H,(H,14,15,16)
InChIKeyRBVYOILRWDVNBD-UHFFFAOYSA-N
MW272.09 g/mol
LogP0.33
Rot. Bonds2

About [4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid

[4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid (PubChem CID 167730220) has the molecular formula C12H9BN2O3S and a molecular weight of 272.09 g/mol. Its IUPAC name is [4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid
PubChem CID167730220
Molecular FormulaC12H9BN2O3S
Molecular Weight272.09 g/mol
Exact Mass272.04
IUPAC Name[4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid
SMILESO=c1[nH]cnc2scc(-c3ccc(B(O)O)cc3)c12
InChIInChI=1S/C12H9BN2O3S/c16-11-10-9(5-19-12(10)15-6-14-11)7-1-3-8(4-2-7)13(17)18/h1-6,17-18H,(H,14,15,16)
InChIKeyRBVYOILRWDVNBD-UHFFFAOYSA-N
XLogP0.33
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)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

5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 727600
4-chloro-5-phenylthieno[2,3-d]pyrimidine;5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 161450976
5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4963645
5-(5-methyl-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 67382174
5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione
CID 39146845
2-amino-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 82055587
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 66591899
4-oxo-N-(pyridin-4-ylmethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxamide
CID 73334355
2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899485
3-amino-5-(4-phenylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 853231
6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 1186407

Frequently Asked Questions

What is the IUPAC name of [4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid?
The IUPAC name of [4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid (CID 167730220) is [4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid.
What is the SMILES notation for [4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid?
The canonical SMILES for [4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid is O=c1[nH]cnc2scc(-c3ccc(B(O)O)cc3)c12.
What is the InChIKey of [4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid?
The InChIKey is RBVYOILRWDVNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BN2O3S/c16-11-10-9(5-19-12(10)15-6-14-11)7-1-3-8(4-2-7)13(17)18/h1-6,17-18H,(H,14,15,16).
What are the key properties of [4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid?
[4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid has a molecular weight of 272.09 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid is sourced from PubChem (CID 167730220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).