CID 89300945

C20H17BF2N2S — CID 89300945

IUPAC—
SMILES[B]c1csc(CNC(=C)C2=CC=CN(Cc3ccc(F)c(F)c3)C2=C)c1
InChIInChI=1S/C20H17BF2N2S/c1-13(24-10-17-9-16(21)12-26-17)18-4-3-7-25(14(18)2)11-15-5-6-19(22)20(23)8-15/h3-9,12,24H,1-2,10-11H2
InChIKeyGGXZYJSLQTTWPI-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.89
Rot. Bonds6

About CID 89300945

CID 89300945 (PubChem CID 89300945) has the molecular formula C20H17BF2N2S and a molecular weight of 366.25 g/mol.

Molecular Properties

Compound NameCID 89300945
PubChem CID89300945
Molecular FormulaC20H17BF2N2S
Molecular Weight366.25 g/mol
Exact Mass366.12
IUPAC Name—
SMILES[B]c1csc(CNC(=C)C2=CC=CN(Cc3ccc(F)c(F)c3)C2=C)c1
InChIInChI=1S/C20H17BF2N2S/c1-13(24-10-17-9-16(21)12-26-17)18-4-3-7-25(14(18)2)11-15-5-6-19(22)20(23)8-15/h3-9,12,24H,1-2,10-11H2
InChIKeyGGXZYJSLQTTWPI-UHFFFAOYSA-N
XLogP3.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 89300945?
The IUPAC name of CID 89300945 (CID 89300945) is not available.
What is the SMILES notation for CID 89300945?
The canonical SMILES for CID 89300945 is [B]c1csc(CNC(=C)C2=CC=CN(Cc3ccc(F)c(F)c3)C2=C)c1.
What is the InChIKey of CID 89300945?
The InChIKey is GGXZYJSLQTTWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BF2N2S/c1-13(24-10-17-9-16(21)12-26-17)18-4-3-7-25(14(18)2)11-15-5-6-19(22)20(23)8-15/h3-9,12,24H,1-2,10-11H2.
What are the key properties of CID 89300945?
CID 89300945 has a molecular weight of 366.25 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89300945 is sourced from PubChem (CID 89300945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).