CID 58088290

C16H17BClN4OS — CID 58088290

IUPAC—
SMILES[B-][N+]12CCC(CC1)C1(CN=C(Nc3nc4c(Cl)cccc4s3)O1)C2
InChIInChI=1S/C16H17BClN4OS/c17-22-6-4-10(5-7-22)16(9-22)8-19-14(23-16)21-15-20-13-11(18)2-1-3-12(13)24-15/h1-3,10H,4-9H2,(H,19,20,21)
InChIKeyNNQXMUWCNPFJTE-UHFFFAOYSA-N
MW359.67 g/mol
LogP2.81
Rot. Bonds1

About CID 58088290

CID 58088290 (PubChem CID 58088290) has the molecular formula C16H17BClN4OS and a molecular weight of 359.67 g/mol.

Molecular Properties

Compound NameCID 58088290
PubChem CID58088290
Molecular FormulaC16H17BClN4OS
Molecular Weight359.67 g/mol
Exact Mass359.09
IUPAC Name—
SMILES[B-][N+]12CCC(CC1)C1(CN=C(Nc3nc4c(Cl)cccc4s3)O1)C2
InChIInChI=1S/C16H17BClN4OS/c17-22-6-4-10(5-7-22)16(9-22)8-19-14(23-16)21-15-20-13-11(18)2-1-3-12(13)24-15/h1-3,10H,4-9H2,(H,19,20,21)
InChIKeyNNQXMUWCNPFJTE-UHFFFAOYSA-N
XLogP2.81
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.67
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 58088290?
The IUPAC name of CID 58088290 (CID 58088290) is not available.
What is the SMILES notation for CID 58088290?
The canonical SMILES for CID 58088290 is [B-][N+]12CCC(CC1)C1(CN=C(Nc3nc4c(Cl)cccc4s3)O1)C2.
What is the InChIKey of CID 58088290?
The InChIKey is NNQXMUWCNPFJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BClN4OS/c17-22-6-4-10(5-7-22)16(9-22)8-19-14(23-16)21-15-20-13-11(18)2-1-3-12(13)24-15/h1-3,10H,4-9H2,(H,19,20,21).
What are the key properties of CID 58088290?
CID 58088290 has a molecular weight of 359.67 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58088290 is sourced from PubChem (CID 58088290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).