CID 89020313

C23H22BN2O4S — CID 89020313

IUPAC—
SMILESNCO[B]c1ccc(-c2cc(=O)cc(N3CCOCC3)o2)c2c1Cc1ccccc1S2
InChIInChI=1S/C23H22BN2O4S/c25-14-29-24-19-6-5-17(23-18(19)11-15-3-1-2-4-21(15)31-23)20-12-16(27)13-22(30-20)26-7-9-28-10-8-26/h1-6,12-13H,7-11,14,25H2
InChIKeyAKUNRSRNSVHIGH-UHFFFAOYSA-N
MW433.32 g/mol
LogP2.38
Rot. Bonds5

About CID 89020313

CID 89020313 (PubChem CID 89020313) has the molecular formula C23H22BN2O4S and a molecular weight of 433.32 g/mol.

Molecular Properties

Compound NameCID 89020313
PubChem CID89020313
Molecular FormulaC23H22BN2O4S
Molecular Weight433.32 g/mol
Exact Mass433.14
IUPAC Name—
SMILESNCO[B]c1ccc(-c2cc(=O)cc(N3CCOCC3)o2)c2c1Cc1ccccc1S2
InChIInChI=1S/C23H22BN2O4S/c25-14-29-24-19-6-5-17(23-18(19)11-15-3-1-2-4-21(15)31-23)20-12-16(27)13-22(30-20)26-7-9-28-10-8-26/h1-6,12-13H,7-11,14,25H2
InChIKeyAKUNRSRNSVHIGH-UHFFFAOYSA-N
XLogP2.38
TPSA77.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89020313?
The IUPAC name of CID 89020313 (CID 89020313) is not available.
What is the SMILES notation for CID 89020313?
The canonical SMILES for CID 89020313 is NCO[B]c1ccc(-c2cc(=O)cc(N3CCOCC3)o2)c2c1Cc1ccccc1S2.
What is the InChIKey of CID 89020313?
The InChIKey is AKUNRSRNSVHIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BN2O4S/c25-14-29-24-19-6-5-17(23-18(19)11-15-3-1-2-4-21(15)31-23)20-12-16(27)13-22(30-20)26-7-9-28-10-8-26/h1-6,12-13H,7-11,14,25H2.
What are the key properties of CID 89020313?
CID 89020313 has a molecular weight of 433.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89020313 is sourced from PubChem (CID 89020313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).