CID 89028469

C21H15BN2O4S3 — CID 89028469

IUPAC—
SMILES[B]C1CCc2c(sc3nc(-c4cccs4)n(CCOC(=O)c4cccs4)c(=O)c23)C1=O
InChIInChI=1S/C21H15BN2O4S3/c22-12-6-5-11-15-19(31-17(11)16(12)25)23-18(13-3-1-9-29-13)24(20(15)26)7-8-28-21(27)14-4-2-10-30-14/h1-4,9-10,12H,5-8H2
InChIKeyQBKBKUBHLLWMND-UHFFFAOYSA-N
MW466.37 g/mol
LogP4.19
Rot. Bonds5

About CID 89028469

CID 89028469 (PubChem CID 89028469) has the molecular formula C21H15BN2O4S3 and a molecular weight of 466.37 g/mol.

Molecular Properties

Compound NameCID 89028469
PubChem CID89028469
Molecular FormulaC21H15BN2O4S3
Molecular Weight466.37 g/mol
Exact Mass466.03
IUPAC Name—
SMILES[B]C1CCc2c(sc3nc(-c4cccs4)n(CCOC(=O)c4cccs4)c(=O)c23)C1=O
InChIInChI=1S/C21H15BN2O4S3/c22-12-6-5-11-15-19(31-17(11)16(12)25)23-18(13-3-1-9-29-13)24(20(15)26)7-8-28-21(27)14-4-2-10-30-14/h1-4,9-10,12H,5-8H2
InChIKeyQBKBKUBHLLWMND-UHFFFAOYSA-N
XLogP4.19
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 89028469 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 CID 89028469?
The IUPAC name of CID 89028469 (CID 89028469) is not available.
What is the SMILES notation for CID 89028469?
The canonical SMILES for CID 89028469 is [B]C1CCc2c(sc3nc(-c4cccs4)n(CCOC(=O)c4cccs4)c(=O)c23)C1=O.
What is the InChIKey of CID 89028469?
The InChIKey is QBKBKUBHLLWMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BN2O4S3/c22-12-6-5-11-15-19(31-17(11)16(12)25)23-18(13-3-1-9-29-13)24(20(15)26)7-8-28-21(27)14-4-2-10-30-14/h1-4,9-10,12H,5-8H2.
What are the key properties of CID 89028469?
CID 89028469 has a molecular weight of 466.37 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89028469 is sourced from PubChem (CID 89028469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).