CID 90896074

C20H13BFN3O3S — CID 90896074

IUPAC—
SMILES[B]c1ccc(-c2csc(NC(=O)c3nc4cccc(C)n4c3F)c2C(=O)O)cc1
InChIInChI=1S/C20H13BFN3O3S/c1-10-3-2-4-14-23-16(17(22)25(10)14)18(26)24-19-15(20(27)28)13(9-29-19)11-5-7-12(21)8-6-11/h2-9H,1H3,(H,24,26)(H,27,28)
InChIKeyHBJIIAJAVOZOGN-UHFFFAOYSA-N
MW405.22 g/mol
LogP3.25
Rot. Bonds4

About CID 90896074

CID 90896074 (PubChem CID 90896074) has the molecular formula C20H13BFN3O3S and a molecular weight of 405.22 g/mol.

Molecular Properties

Compound NameCID 90896074
PubChem CID90896074
Molecular FormulaC20H13BFN3O3S
Molecular Weight405.22 g/mol
Exact Mass405.08
IUPAC Name—
SMILES[B]c1ccc(-c2csc(NC(=O)c3nc4cccc(C)n4c3F)c2C(=O)O)cc1
InChIInChI=1S/C20H13BFN3O3S/c1-10-3-2-4-14-23-16(17(22)25(10)14)18(26)24-19-15(20(27)28)13(9-29-19)11-5-7-12(21)8-6-11/h2-9H,1H3,(H,24,26)(H,27,28)
InChIKeyHBJIIAJAVOZOGN-UHFFFAOYSA-N
XLogP3.25
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90896074?
The IUPAC name of CID 90896074 (CID 90896074) is not available.
What is the SMILES notation for CID 90896074?
The canonical SMILES for CID 90896074 is [B]c1ccc(-c2csc(NC(=O)c3nc4cccc(C)n4c3F)c2C(=O)O)cc1.
What is the InChIKey of CID 90896074?
The InChIKey is HBJIIAJAVOZOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BFN3O3S/c1-10-3-2-4-14-23-16(17(22)25(10)14)18(26)24-19-15(20(27)28)13(9-29-19)11-5-7-12(21)8-6-11/h2-9H,1H3,(H,24,26)(H,27,28).
What are the key properties of CID 90896074?
CID 90896074 has a molecular weight of 405.22 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90896074 is sourced from PubChem (CID 90896074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).