CID 70792463

C17H17BN5OS — CID 70792463

IUPAC—
SMILESC[B]c1cnc(-c2ccc(C(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C17H17BN5OS/c1-9(24)13-5-6-14(25-13)17-19-8-11(18-2)16(21-17)20-15-7-12(22-23-15)10-3-4-10/h5-8,10H,3-4H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyQYBBYMPTZQMTBB-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.13
Rot. Bonds6

About CID 70792463

CID 70792463 (PubChem CID 70792463) has the molecular formula C17H17BN5OS and a molecular weight of 350.24 g/mol.

Molecular Properties

Compound NameCID 70792463
PubChem CID70792463
Molecular FormulaC17H17BN5OS
Molecular Weight350.24 g/mol
Exact Mass350.12
IUPAC Name—
SMILESC[B]c1cnc(-c2ccc(C(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C17H17BN5OS/c1-9(24)13-5-6-14(25-13)17-19-8-11(18-2)16(21-17)20-15-7-12(22-23-15)10-3-4-10/h5-8,10H,3-4H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyQYBBYMPTZQMTBB-UHFFFAOYSA-N
XLogP3.13
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.13
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 70792463?
The IUPAC name of CID 70792463 (CID 70792463) is not available.
What is the SMILES notation for CID 70792463?
The canonical SMILES for CID 70792463 is C[B]c1cnc(-c2ccc(C(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of CID 70792463?
The InChIKey is QYBBYMPTZQMTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BN5OS/c1-9(24)13-5-6-14(25-13)17-19-8-11(18-2)16(21-17)20-15-7-12(22-23-15)10-3-4-10/h5-8,10H,3-4H2,1-2H3,(H2,19,20,21,22,23).
What are the key properties of CID 70792463?
CID 70792463 has a molecular weight of 350.24 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70792463 is sourced from PubChem (CID 70792463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).