CID 87640864

C16H10N4NaO2S — CID 87640864

IUPAC—
SMILESO=C1NC(=O)/C(=C/c2ccc3ncc(-c4ccncc4)n3c2)S1.[Na]
InChIInChI=1S/C16H10N4O2S.Na/c21-15-13(23-16(22)19-15)7-10-1-2-14-18-8-12(20(14)9-10)11-3-5-17-6-4-11;/h1-9H,(H,19,21,22);/b13-7-;
InChIKeyUWIZGOHDTKTJEZ-QCCGTXRUSA-N
MW345.34 g/mol
LogP2.34
Rot. Bonds2

About CID 87640864

CID 87640864 (PubChem CID 87640864) has the molecular formula C16H10N4NaO2S and a molecular weight of 345.34 g/mol.

Molecular Properties

Compound NameCID 87640864
PubChem CID87640864
Molecular FormulaC16H10N4NaO2S
Molecular Weight345.34 g/mol
Exact Mass345.04
IUPAC Name—
SMILESO=C1NC(=O)/C(=C/c2ccc3ncc(-c4ccncc4)n3c2)S1.[Na]
InChIInChI=1S/C16H10N4O2S.Na/c21-15-13(23-16(22)19-15)7-10-1-2-14-18-8-12(20(14)9-10)11-3-5-17-6-4-11;/h1-9H,(H,19,21,22);/b13-7-;
InChIKeyUWIZGOHDTKTJEZ-QCCGTXRUSA-N
XLogP2.34
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87640864?
The IUPAC name of CID 87640864 (CID 87640864) is not available.
What is the SMILES notation for CID 87640864?
The canonical SMILES for CID 87640864 is O=C1NC(=O)/C(=C/c2ccc3ncc(-c4ccncc4)n3c2)S1.[Na].
What is the InChIKey of CID 87640864?
The InChIKey is UWIZGOHDTKTJEZ-QCCGTXRUSA-N. The full InChI is InChI=1S/C16H10N4O2S.Na/c21-15-13(23-16(22)19-15)7-10-1-2-14-18-8-12(20(14)9-10)11-3-5-17-6-4-11;/h1-9H,(H,19,21,22);/b13-7-;.
What are the key properties of CID 87640864?
CID 87640864 has a molecular weight of 345.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87640864 is sourced from PubChem (CID 87640864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).