CID 158306146

C27H26BBrN3O4S — CID 158306146

IUPAC—
SMILESCc1ccc2nc(C3CC3)c(O)c(Br)c2c1.Cc1ccc2nc(C3CC3)c(O)c(C(=O)O)c2c1.[B]=NS
InChIInChI=1S/C14H13NO3.C13H12BrNO.BHNS/c1-7-2-5-10-9(6-7)11(14(17)18)13(16)12(15-10)8-3-4-8;1-7-2-5-10-9(6-7)11(14)13(16)12(15-10)8-3-4-8;1-2-3/h2,5-6,8,16H,3-4H2,1H3,(H,17,18);2,5-6,8,16H,3-4H2,1H3;3H
InChIKeyNDTMTANTZUZSCF-UHFFFAOYSA-N
MW579.31 g/mol
LogP6.90
Rot. Bonds3

About CID 158306146

CID 158306146 (PubChem CID 158306146) has the molecular formula C27H26BBrN3O4S and a molecular weight of 579.31 g/mol.

Molecular Properties

Compound NameCID 158306146
PubChem CID158306146
Molecular FormulaC27H26BBrN3O4S
Molecular Weight579.31 g/mol
Exact Mass578.09
IUPAC Name—
SMILESCc1ccc2nc(C3CC3)c(O)c(Br)c2c1.Cc1ccc2nc(C3CC3)c(O)c(C(=O)O)c2c1.[B]=NS
InChIInChI=1S/C14H13NO3.C13H12BrNO.BHNS/c1-7-2-5-10-9(6-7)11(14(17)18)13(16)12(15-10)8-3-4-8;1-7-2-5-10-9(6-7)11(14)13(16)12(15-10)8-3-4-8;1-2-3/h2,5-6,8,16H,3-4H2,1H3,(H,17,18);2,5-6,8,16H,3-4H2,1H3;3H
InChIKeyNDTMTANTZUZSCF-UHFFFAOYSA-N
XLogP6.90
TPSA115.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.31
LogP ≤ 56.90
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 158306146?
The IUPAC name of CID 158306146 (CID 158306146) is not available.
What is the SMILES notation for CID 158306146?
The canonical SMILES for CID 158306146 is Cc1ccc2nc(C3CC3)c(O)c(Br)c2c1.Cc1ccc2nc(C3CC3)c(O)c(C(=O)O)c2c1.[B]=NS.
What is the InChIKey of CID 158306146?
The InChIKey is NDTMTANTZUZSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3.C13H12BrNO.BHNS/c1-7-2-5-10-9(6-7)11(14(17)18)13(16)12(15-10)8-3-4-8;1-7-2-5-10-9(6-7)11(14)13(16)12(15-10)8-3-4-8;1-2-3/h2,5-6,8,16H,3-4H2,1H3,(H,17,18);2,5-6,8,16H,3-4H2,1H3;3H.
What are the key properties of CID 158306146?
CID 158306146 has a molecular weight of 579.31 g/mol, XLogP of 6.90, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158306146 is sourced from PubChem (CID 158306146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).