CID 89023525

C29H25BClN5O3S — CID 89023525

IUPAC—
SMILES[B]c1cnn2c(NCc3ccc(CNC(=O)CCS(=O)(=O)c4ccccc4)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C29H25BClN5O3S/c30-24-19-34-36-27(16-26(35-29(24)36)23-8-4-5-9-25(23)31)32-17-20-10-12-21(13-11-20)18-33-28(37)14-15-40(38,39)22-6-2-1-3-7-22/h1-13,16,19,32H,14-15,17-18H2,(H,33,37)
InChIKeyFNZMXYDNYXAPAR-UHFFFAOYSA-N
MW569.88 g/mol
LogP3.94
Rot. Bonds10

About CID 89023525

CID 89023525 (PubChem CID 89023525) has the molecular formula C29H25BClN5O3S and a molecular weight of 569.88 g/mol.

Molecular Properties

Compound NameCID 89023525
PubChem CID89023525
Molecular FormulaC29H25BClN5O3S
Molecular Weight569.88 g/mol
Exact Mass569.15
IUPAC Name—
SMILES[B]c1cnn2c(NCc3ccc(CNC(=O)CCS(=O)(=O)c4ccccc4)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C29H25BClN5O3S/c30-24-19-34-36-27(16-26(35-29(24)36)23-8-4-5-9-25(23)31)32-17-20-10-12-21(13-11-20)18-33-28(37)14-15-40(38,39)22-6-2-1-3-7-22/h1-13,16,19,32H,14-15,17-18H2,(H,33,37)
InChIKeyFNZMXYDNYXAPAR-UHFFFAOYSA-N
XLogP3.94
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.88
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 89023525?
The IUPAC name of CID 89023525 (CID 89023525) is not available.
What is the SMILES notation for CID 89023525?
The canonical SMILES for CID 89023525 is [B]c1cnn2c(NCc3ccc(CNC(=O)CCS(=O)(=O)c4ccccc4)cc3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89023525?
The InChIKey is FNZMXYDNYXAPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BClN5O3S/c30-24-19-34-36-27(16-26(35-29(24)36)23-8-4-5-9-25(23)31)32-17-20-10-12-21(13-11-20)18-33-28(37)14-15-40(38,39)22-6-2-1-3-7-22/h1-13,16,19,32H,14-15,17-18H2,(H,33,37).
What are the key properties of CID 89023525?
CID 89023525 has a molecular weight of 569.88 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89023525 is sourced from PubChem (CID 89023525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).