CID 59936623

C17H18BN3OS — CID 59936623

IUPAC—
SMILES[B]n1c(S(=O)Cc2ncc(C)c(C)c2C)nc2cc(C)ccc21
InChIInChI=1S/C17H18BN3OS/c1-10-5-6-16-14(7-10)20-17(21(16)18)23(22)9-15-13(4)12(3)11(2)8-19-15/h5-8H,9H2,1-4H3
InChIKeyDTRZLMLOUTWDQA-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.90
Rot. Bonds3

About CID 59936623

CID 59936623 (PubChem CID 59936623) has the molecular formula C17H18BN3OS and a molecular weight of 323.23 g/mol.

Molecular Properties

Compound NameCID 59936623
PubChem CID59936623
Molecular FormulaC17H18BN3OS
Molecular Weight323.23 g/mol
Exact Mass323.13
IUPAC Name—
SMILES[B]n1c(S(=O)Cc2ncc(C)c(C)c2C)nc2cc(C)ccc21
InChIInChI=1S/C17H18BN3OS/c1-10-5-6-16-14(7-10)20-17(21(16)18)23(22)9-15-13(4)12(3)11(2)8-19-15/h5-8H,9H2,1-4H3
InChIKeyDTRZLMLOUTWDQA-UHFFFAOYSA-N
XLogP2.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
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 59936623?
The IUPAC name of CID 59936623 (CID 59936623) is not available.
What is the SMILES notation for CID 59936623?
The canonical SMILES for CID 59936623 is [B]n1c(S(=O)Cc2ncc(C)c(C)c2C)nc2cc(C)ccc21.
What is the InChIKey of CID 59936623?
The InChIKey is DTRZLMLOUTWDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BN3OS/c1-10-5-6-16-14(7-10)20-17(21(16)18)23(22)9-15-13(4)12(3)11(2)8-19-15/h5-8H,9H2,1-4H3.
What are the key properties of CID 59936623?
CID 59936623 has a molecular weight of 323.23 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59936623 is sourced from PubChem (CID 59936623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).