CID 89092361

C16H10B2N2OS2 — CID 89092361

IUPAC—
SMILES[B]c1ccc(/C(=C\c2cccs2)C(=O)Nc2ncc([B])s2)cc1
InChIInChI=1S/C16H10B2N2OS2/c17-11-5-3-10(4-6-11)13(8-12-2-1-7-22-12)15(21)20-16-19-9-14(18)23-16/h1-9H,(H,19,20,21)/b13-8+
InChIKeyMRCFHTRVAHQRHW-MDWZMJQESA-N
MW332.03 g/mol
LogP1.97
Rot. Bonds4

About CID 89092361

CID 89092361 (PubChem CID 89092361) has the molecular formula C16H10B2N2OS2 and a molecular weight of 332.03 g/mol.

Molecular Properties

Compound NameCID 89092361
PubChem CID89092361
Molecular FormulaC16H10B2N2OS2
Molecular Weight332.03 g/mol
Exact Mass332.04
IUPAC Name—
SMILES[B]c1ccc(/C(=C\c2cccs2)C(=O)Nc2ncc([B])s2)cc1
InChIInChI=1S/C16H10B2N2OS2/c17-11-5-3-10(4-6-11)13(8-12-2-1-7-22-12)15(21)20-16-19-9-14(18)23-16/h1-9H,(H,19,20,21)/b13-8+
InChIKeyMRCFHTRVAHQRHW-MDWZMJQESA-N
XLogP1.97
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.03
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89092361?
The IUPAC name of CID 89092361 (CID 89092361) is not available.
What is the SMILES notation for CID 89092361?
The canonical SMILES for CID 89092361 is [B]c1ccc(/C(=C\c2cccs2)C(=O)Nc2ncc([B])s2)cc1.
What is the InChIKey of CID 89092361?
The InChIKey is MRCFHTRVAHQRHW-MDWZMJQESA-N. The full InChI is InChI=1S/C16H10B2N2OS2/c17-11-5-3-10(4-6-11)13(8-12-2-1-7-22-12)15(21)20-16-19-9-14(18)23-16/h1-9H,(H,19,20,21)/b13-8+.
What are the key properties of CID 89092361?
CID 89092361 has a molecular weight of 332.03 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89092361 is sourced from PubChem (CID 89092361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).