CID 59114375

C14H10BN2O2S — CID 59114375

IUPAC—
SMILES[B]=Nc1ccc(C)c2sc3ccnc(OC)c3c(=O)c12
InChIInChI=1S/C14H10BN2O2S/c1-7-3-4-8(17-15)10-12(18)11-9(20-13(7)10)5-6-16-14(11)19-2/h3-6H,1-2H3
InChIKeyFTINSKBPCWOZOO-UHFFFAOYSA-N
MW281.12 g/mol
LogP3.11
Rot. Bonds2

About CID 59114375

CID 59114375 (PubChem CID 59114375) has the molecular formula C14H10BN2O2S and a molecular weight of 281.12 g/mol.

Molecular Properties

Compound NameCID 59114375
PubChem CID59114375
Molecular FormulaC14H10BN2O2S
Molecular Weight281.12 g/mol
Exact Mass281.06
IUPAC Name—
SMILES[B]=Nc1ccc(C)c2sc3ccnc(OC)c3c(=O)c12
InChIInChI=1S/C14H10BN2O2S/c1-7-3-4-8(17-15)10-12(18)11-9(20-13(7)10)5-6-16-14(11)19-2/h3-6H,1-2H3
InChIKeyFTINSKBPCWOZOO-UHFFFAOYSA-N
XLogP3.11
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.12
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59114375?
The IUPAC name of CID 59114375 (CID 59114375) is not available.
What is the SMILES notation for CID 59114375?
The canonical SMILES for CID 59114375 is [B]=Nc1ccc(C)c2sc3ccnc(OC)c3c(=O)c12.
What is the InChIKey of CID 59114375?
The InChIKey is FTINSKBPCWOZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BN2O2S/c1-7-3-4-8(17-15)10-12(18)11-9(20-13(7)10)5-6-16-14(11)19-2/h3-6H,1-2H3.
What are the key properties of CID 59114375?
CID 59114375 has a molecular weight of 281.12 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59114375 is sourced from PubChem (CID 59114375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).