CID 70372233

C15H10N4NaO2S — CID 70372233

IUPAC—
SMILESCSc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1.[Na]
InChIInChI=1S/C15H10N4O2S.Na/c1-22-9-3-5-12-11(7-9)14(20)10-4-2-8(6-13(10)21-12)15-16-18-19-17-15;/h2-7H,1H3,(H,16,17,18,19);
InChIKeyJKCRZPVXDPUQBD-UHFFFAOYSA-N
MW333.33 g/mol
LogP2.47
Rot. Bonds2

About CID 70372233

CID 70372233 (PubChem CID 70372233) has the molecular formula C15H10N4NaO2S and a molecular weight of 333.33 g/mol.

Molecular Properties

Compound NameCID 70372233
PubChem CID70372233
Molecular FormulaC15H10N4NaO2S
Molecular Weight333.33 g/mol
Exact Mass333.04
IUPAC Name—
SMILESCSc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1.[Na]
InChIInChI=1S/C15H10N4O2S.Na/c1-22-9-3-5-12-11(7-9)14(20)10-4-2-8(6-13(10)21-12)15-16-18-19-17-15;/h2-7H,1H3,(H,16,17,18,19);
InChIKeyJKCRZPVXDPUQBD-UHFFFAOYSA-N
XLogP2.47
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70372233?
The IUPAC name of CID 70372233 (CID 70372233) is not available.
What is the SMILES notation for CID 70372233?
The canonical SMILES for CID 70372233 is CSc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1.[Na].
What is the InChIKey of CID 70372233?
The InChIKey is JKCRZPVXDPUQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2S.Na/c1-22-9-3-5-12-11(7-9)14(20)10-4-2-8(6-13(10)21-12)15-16-18-19-17-15;/h2-7H,1H3,(H,16,17,18,19);.
What are the key properties of CID 70372233?
CID 70372233 has a molecular weight of 333.33 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70372233 is sourced from PubChem (CID 70372233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).