CID 169205887

C14H14BClIN3O2S — CID 169205887

IUPAC—
SMILES[B]C(C)(C)Nc1cc(-c2cc(C(=O)OC)n(SI)c2)c(Cl)cn1
InChIInChI=1S/C14H14BClIN3O2S/c1-14(2,15)19-12-5-9(10(16)6-18-12)8-4-11(13(21)22-3)20(7-8)23-17/h4-7H,1-3H3,(H,18,19)
InChIKeyYBKNSMWXNQDOGH-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.15
Rot. Bonds5

About CID 169205887

CID 169205887 (PubChem CID 169205887) has the molecular formula C14H14BClIN3O2S and a molecular weight of 461.52 g/mol.

Molecular Properties

Compound NameCID 169205887
PubChem CID169205887
Molecular FormulaC14H14BClIN3O2S
Molecular Weight461.52 g/mol
Exact Mass460.96
IUPAC Name—
SMILES[B]C(C)(C)Nc1cc(-c2cc(C(=O)OC)n(SI)c2)c(Cl)cn1
InChIInChI=1S/C14H14BClIN3O2S/c1-14(2,15)19-12-5-9(10(16)6-18-12)8-4-11(13(21)22-3)20(7-8)23-17/h4-7H,1-3H3,(H,18,19)
InChIKeyYBKNSMWXNQDOGH-UHFFFAOYSA-N
XLogP4.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 169205887 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 169205887?
The IUPAC name of CID 169205887 (CID 169205887) is not available.
What is the SMILES notation for CID 169205887?
The canonical SMILES for CID 169205887 is [B]C(C)(C)Nc1cc(-c2cc(C(=O)OC)n(SI)c2)c(Cl)cn1.
What is the InChIKey of CID 169205887?
The InChIKey is YBKNSMWXNQDOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BClIN3O2S/c1-14(2,15)19-12-5-9(10(16)6-18-12)8-4-11(13(21)22-3)20(7-8)23-17/h4-7H,1-3H3,(H,18,19).
What are the key properties of CID 169205887?
CID 169205887 has a molecular weight of 461.52 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169205887 is sourced from PubChem (CID 169205887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).