CID 87287293

C23H25BN4O4S — CID 87287293

IUPAC—
SMILES[B]c1cc2c(NC3CCC3)ncnc2cc1OCc1cccc(S(C)(=O)=NC(=O)OCC)c1
InChIInChI=1S/C23H25BN4O4S/c1-3-31-23(29)28-33(2,30)17-9-4-6-15(10-17)13-32-21-12-20-18(11-19(21)24)22(26-14-25-20)27-16-7-5-8-16/h4,6,9-12,14,16H,3,5,7-8,13H2,1-2H3,(H,25,26,27)
InChIKeyLEKHNWZEXJRJJT-UHFFFAOYSA-N
MW464.36 g/mol
LogP3.58
Rot. Bonds7

About CID 87287293

CID 87287293 (PubChem CID 87287293) has the molecular formula C23H25BN4O4S and a molecular weight of 464.36 g/mol.

Molecular Properties

Compound NameCID 87287293
PubChem CID87287293
Molecular FormulaC23H25BN4O4S
Molecular Weight464.36 g/mol
Exact Mass464.17
IUPAC Name—
SMILES[B]c1cc2c(NC3CCC3)ncnc2cc1OCc1cccc(S(C)(=O)=NC(=O)OCC)c1
InChIInChI=1S/C23H25BN4O4S/c1-3-31-23(29)28-33(2,30)17-9-4-6-15(10-17)13-32-21-12-20-18(11-19(21)24)22(26-14-25-20)27-16-7-5-8-16/h4,6,9-12,14,16H,3,5,7-8,13H2,1-2H3,(H,25,26,27)
InChIKeyLEKHNWZEXJRJJT-UHFFFAOYSA-N
XLogP3.58
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
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 87287293?
The IUPAC name of CID 87287293 (CID 87287293) is not available.
What is the SMILES notation for CID 87287293?
The canonical SMILES for CID 87287293 is [B]c1cc2c(NC3CCC3)ncnc2cc1OCc1cccc(S(C)(=O)=NC(=O)OCC)c1.
What is the InChIKey of CID 87287293?
The InChIKey is LEKHNWZEXJRJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BN4O4S/c1-3-31-23(29)28-33(2,30)17-9-4-6-15(10-17)13-32-21-12-20-18(11-19(21)24)22(26-14-25-20)27-16-7-5-8-16/h4,6,9-12,14,16H,3,5,7-8,13H2,1-2H3,(H,25,26,27).
What are the key properties of CID 87287293?
CID 87287293 has a molecular weight of 464.36 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87287293 is sourced from PubChem (CID 87287293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).