7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione

C12H8N2O5S2 — CID 11681369

IUPAC7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2c(S(=O)(=O)c3ccccc3)csc2c(=O)n1O
InChIInChI=1S/C12H8N2O5S2/c15-11-10-9(13-12(16)14(11)17)8(6-20-10)21(18,19)7-4-2-1-3-5-7/h1-6,17H,(H,13,16)
InChIKeyJBDRLOXEKRVFOS-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.82
Rot. Bonds2

About 7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione

7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 11681369) has the molecular formula C12H8N2O5S2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID11681369
Molecular FormulaC12H8N2O5S2
Molecular Weight324.34 g/mol
Exact Mass323.99
IUPAC Name7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2c(S(=O)(=O)c3ccccc3)csc2c(=O)n1O
InChIInChI=1S/C12H8N2O5S2/c15-11-10-9(13-12(16)14(11)17)8(6-20-10)21(18,19)7-4-2-1-3-5-7/h1-6,17H,(H,13,16)
InChIKeyJBDRLOXEKRVFOS-UHFFFAOYSA-N
XLogP0.82
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 11681369) is 7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c2c(S(=O)(=O)c3ccccc3)csc2c(=O)n1O.
What is the InChIKey of 7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is JBDRLOXEKRVFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O5S2/c15-11-10-9(13-12(16)14(11)17)8(6-20-10)21(18,19)7-4-2-1-3-5-7/h1-6,17H,(H,13,16).
What are the key properties of 7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione?
7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 324.34 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11681369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).