CID 136600143

C22H21BN6OS — CID 136600143

IUPAC—
SMILES[B]c1cccc(C2/C(=N/CCN3CCCC3=O)NC(=S)N2c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C22H21BN6OS/c23-15-4-1-3-14(11-15)20-21(24-8-10-28-9-2-5-19(28)30)27-22(31)29(20)16-6-7-17-18(12-16)26-13-25-17/h1,3-4,6-7,11-13,20H,2,5,8-10H2,(H,25,26)(H,24,27,31)
InChIKeyQQLUPBZXAOQZTN-UHFFFAOYSA-N
MW428.33 g/mol
LogP1.81
Rot. Bonds5

About CID 136600143

CID 136600143 (PubChem CID 136600143) has the molecular formula C22H21BN6OS and a molecular weight of 428.33 g/mol.

Molecular Properties

Compound NameCID 136600143
PubChem CID136600143
Molecular FormulaC22H21BN6OS
Molecular Weight428.33 g/mol
Exact Mass428.16
IUPAC Name—
SMILES[B]c1cccc(C2/C(=N/CCN3CCCC3=O)NC(=S)N2c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C22H21BN6OS/c23-15-4-1-3-14(11-15)20-21(24-8-10-28-9-2-5-19(28)30)27-22(31)29(20)16-6-7-17-18(12-16)26-13-25-17/h1,3-4,6-7,11-13,20H,2,5,8-10H2,(H,25,26)(H,24,27,31)
InChIKeyQQLUPBZXAOQZTN-UHFFFAOYSA-N
XLogP1.81
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 136600143?
The IUPAC name of CID 136600143 (CID 136600143) is not available.
What is the SMILES notation for CID 136600143?
The canonical SMILES for CID 136600143 is [B]c1cccc(C2/C(=N/CCN3CCCC3=O)NC(=S)N2c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of CID 136600143?
The InChIKey is QQLUPBZXAOQZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BN6OS/c23-15-4-1-3-14(11-15)20-21(24-8-10-28-9-2-5-19(28)30)27-22(31)29(20)16-6-7-17-18(12-16)26-13-25-17/h1,3-4,6-7,11-13,20H,2,5,8-10H2,(H,25,26)(H,24,27,31).
What are the key properties of CID 136600143?
CID 136600143 has a molecular weight of 428.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136600143 is sourced from PubChem (CID 136600143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).