CID 89087590

C18H14BF2N3OS — CID 89087590

IUPAC—
SMILES[B]c1cnc(SC(F)(F)C(N)=O)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C18H14BF2N3OS/c19-15-9-23-17(26-18(20,21)16(22)25)24(15)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-10H,5-6H2,(H2,22,25)
InChIKeyRISMFMRJDXNMCU-UHFFFAOYSA-N
MW369.21 g/mol
LogP2.87
Rot. Bonds5

About CID 89087590

CID 89087590 (PubChem CID 89087590) has the molecular formula C18H14BF2N3OS and a molecular weight of 369.21 g/mol.

Molecular Properties

Compound NameCID 89087590
PubChem CID89087590
Molecular FormulaC18H14BF2N3OS
Molecular Weight369.21 g/mol
Exact Mass369.09
IUPAC Name—
SMILES[B]c1cnc(SC(F)(F)C(N)=O)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C18H14BF2N3OS/c19-15-9-23-17(26-18(20,21)16(22)25)24(15)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-10H,5-6H2,(H2,22,25)
InChIKeyRISMFMRJDXNMCU-UHFFFAOYSA-N
XLogP2.87
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 52.87
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 89087590?
The IUPAC name of CID 89087590 (CID 89087590) is not available.
What is the SMILES notation for CID 89087590?
The canonical SMILES for CID 89087590 is [B]c1cnc(SC(F)(F)C(N)=O)n1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of CID 89087590?
The InChIKey is RISMFMRJDXNMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BF2N3OS/c19-15-9-23-17(26-18(20,21)16(22)25)24(15)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-10H,5-6H2,(H2,22,25).
What are the key properties of CID 89087590?
CID 89087590 has a molecular weight of 369.21 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89087590 is sourced from PubChem (CID 89087590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).