CID 89370521

C14H12BN5S — CID 89370521

IUPAC—
SMILES[B]c1cccc(Nc2nccc(-c3sc(N)nc3C)n2)c1
InChIInChI=1S/C14H12BN5S/c1-8-12(21-13(16)18-8)11-5-6-17-14(20-11)19-10-4-2-3-9(15)7-10/h2-7H,1H3,(H2,16,18)(H,17,19,20)
InChIKeyRSFYYFPICCWIEK-UHFFFAOYSA-N
MW293.16 g/mol
LogP2.03
Rot. Bonds3

About CID 89370521

CID 89370521 (PubChem CID 89370521) has the molecular formula C14H12BN5S and a molecular weight of 293.16 g/mol.

Molecular Properties

Compound NameCID 89370521
PubChem CID89370521
Molecular FormulaC14H12BN5S
Molecular Weight293.16 g/mol
Exact Mass293.09
IUPAC Name—
SMILES[B]c1cccc(Nc2nccc(-c3sc(N)nc3C)n2)c1
InChIInChI=1S/C14H12BN5S/c1-8-12(21-13(16)18-8)11-5-6-17-14(20-11)19-10-4-2-3-9(15)7-10/h2-7H,1H3,(H2,16,18)(H,17,19,20)
InChIKeyRSFYYFPICCWIEK-UHFFFAOYSA-N
XLogP2.03
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 89370521?
The IUPAC name of CID 89370521 (CID 89370521) is not available.
What is the SMILES notation for CID 89370521?
The canonical SMILES for CID 89370521 is [B]c1cccc(Nc2nccc(-c3sc(N)nc3C)n2)c1.
What is the InChIKey of CID 89370521?
The InChIKey is RSFYYFPICCWIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BN5S/c1-8-12(21-13(16)18-8)11-5-6-17-14(20-11)19-10-4-2-3-9(15)7-10/h2-7H,1H3,(H2,16,18)(H,17,19,20).
What are the key properties of CID 89370521?
CID 89370521 has a molecular weight of 293.16 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89370521 is sourced from PubChem (CID 89370521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).