CID 171526680

C14H13BN2O2S — CID 171526680

IUPAC—
SMILES[B]c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)cc1OC
InChIInChI=1S/C14H13BN2O2S/c1-19-12-6-8(2-3-10(12)15)13-16-11-4-5-20-7-9(11)14(18)17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17,18)
InChIKeyKFFJRVATBWCCEX-UHFFFAOYSA-N
MW284.15 g/mol
LogP1.03
Rot. Bonds2

About CID 171526680

CID 171526680 (PubChem CID 171526680) has the molecular formula C14H13BN2O2S and a molecular weight of 284.15 g/mol.

Molecular Properties

Compound NameCID 171526680
PubChem CID171526680
Molecular FormulaC14H13BN2O2S
Molecular Weight284.15 g/mol
Exact Mass284.08
IUPAC Name—
SMILES[B]c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)cc1OC
InChIInChI=1S/C14H13BN2O2S/c1-19-12-6-8(2-3-10(12)15)13-16-11-4-5-20-7-9(11)14(18)17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17,18)
InChIKeyKFFJRVATBWCCEX-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 171526680?
The IUPAC name of CID 171526680 (CID 171526680) is not available.
What is the SMILES notation for CID 171526680?
The canonical SMILES for CID 171526680 is [B]c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)cc1OC.
What is the InChIKey of CID 171526680?
The InChIKey is KFFJRVATBWCCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O2S/c1-19-12-6-8(2-3-10(12)15)13-16-11-4-5-20-7-9(11)14(18)17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17,18).
What are the key properties of CID 171526680?
CID 171526680 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 171526680 is sourced from PubChem (CID 171526680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).