CID 171526746

C14H13BN2O2S — CID 171526746

IUPAC—
SMILES[B]c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)c(OC)c1
InChIInChI=1S/C14H13BN2O2S/c1-19-12-6-8(15)2-3-9(12)13-16-11-4-5-20-7-10(11)14(18)17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17,18)
InChIKeyGYNFWMGENDYRBD-UHFFFAOYSA-N
MW284.15 g/mol
LogP1.03
Rot. Bonds2

About CID 171526746

CID 171526746 (PubChem CID 171526746) has the molecular formula C14H13BN2O2S and a molecular weight of 284.15 g/mol.

Molecular Properties

Compound NameCID 171526746
PubChem CID171526746
Molecular FormulaC14H13BN2O2S
Molecular Weight284.15 g/mol
Exact Mass284.08
IUPAC Name—
SMILES[B]c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)c(OC)c1
InChIInChI=1S/C14H13BN2O2S/c1-19-12-6-8(15)2-3-9(12)13-16-11-4-5-20-7-10(11)14(18)17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17,18)
InChIKeyGYNFWMGENDYRBD-UHFFFAOYSA-N
XLogP1.03
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171526746?
The IUPAC name of CID 171526746 (CID 171526746) is not available.
What is the SMILES notation for CID 171526746?
The canonical SMILES for CID 171526746 is [B]c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)c(OC)c1.
What is the InChIKey of CID 171526746?
The InChIKey is GYNFWMGENDYRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O2S/c1-19-12-6-8(15)2-3-9(12)13-16-11-4-5-20-7-10(11)14(18)17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17,18).
What are the key properties of CID 171526746?
CID 171526746 has a molecular weight of 284.15 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171526746 is sourced from PubChem (CID 171526746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).