CID 158088365

C23H22BBrN3O4S — CID 158088365

IUPAC—
SMILESCc1ccc2nc(C)c(O)c(Br)c2c1.Cc1ccc2nc(C)c(O)c(C(=O)O)c2c1.[B]=NS
InChIInChI=1S/C12H11NO3.C11H10BrNO.BHNS/c1-6-3-4-9-8(5-6)10(12(15)16)11(14)7(2)13-9;1-6-3-4-9-8(5-6)10(12)11(14)7(2)13-9;1-2-3/h3-5,14H,1-2H3,(H,15,16);3-5,14H,1-2H3;3H
InChIKeyBGMHVKOBKUNBPS-UHFFFAOYSA-N
MW527.23 g/mol
LogP5.76
Rot. Bonds1

About CID 158088365

CID 158088365 (PubChem CID 158088365) has the molecular formula C23H22BBrN3O4S and a molecular weight of 527.23 g/mol.

Molecular Properties

Compound NameCID 158088365
PubChem CID158088365
Molecular FormulaC23H22BBrN3O4S
Molecular Weight527.23 g/mol
Exact Mass526.06
IUPAC Name—
SMILESCc1ccc2nc(C)c(O)c(Br)c2c1.Cc1ccc2nc(C)c(O)c(C(=O)O)c2c1.[B]=NS
InChIInChI=1S/C12H11NO3.C11H10BrNO.BHNS/c1-6-3-4-9-8(5-6)10(12(15)16)11(14)7(2)13-9;1-6-3-4-9-8(5-6)10(12)11(14)7(2)13-9;1-2-3/h3-5,14H,1-2H3,(H,15,16);3-5,14H,1-2H3;3H
InChIKeyBGMHVKOBKUNBPS-UHFFFAOYSA-N
XLogP5.76
TPSA115.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.23
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158088365?
The IUPAC name of CID 158088365 (CID 158088365) is not available.
What is the SMILES notation for CID 158088365?
The canonical SMILES for CID 158088365 is Cc1ccc2nc(C)c(O)c(Br)c2c1.Cc1ccc2nc(C)c(O)c(C(=O)O)c2c1.[B]=NS.
What is the InChIKey of CID 158088365?
The InChIKey is BGMHVKOBKUNBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3.C11H10BrNO.BHNS/c1-6-3-4-9-8(5-6)10(12(15)16)11(14)7(2)13-9;1-6-3-4-9-8(5-6)10(12)11(14)7(2)13-9;1-2-3/h3-5,14H,1-2H3,(H,15,16);3-5,14H,1-2H3;3H.
What are the key properties of CID 158088365?
CID 158088365 has a molecular weight of 527.23 g/mol, XLogP of 5.76, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158088365 is sourced from PubChem (CID 158088365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).