CID 89162625

C17H13N4O2S- — CID 89162625

IUPAC—
SMILESNc1ccc(-c2cncc(C(=O)/N=[S-](=O)/c3ccccc3)c2)cn1
InChIInChI=1S/C17H13N4O2S/c18-16-7-6-12(11-20-16)13-8-14(10-19-9-13)17(22)21-24(23)15-4-2-1-3-5-15/h1-11H,(H2,18,20)/q-1
InChIKeyYPSRPIHTUQYZTJ-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.07
Rot. Bonds3

About CID 89162625

CID 89162625 (PubChem CID 89162625) has the molecular formula C17H13N4O2S- and a molecular weight of 337.38 g/mol.

Molecular Properties

Compound NameCID 89162625
PubChem CID89162625
Molecular FormulaC17H13N4O2S-
Molecular Weight337.38 g/mol
Exact Mass337.08
IUPAC Name—
SMILESNc1ccc(-c2cncc(C(=O)/N=[S-](=O)/c3ccccc3)c2)cn1
InChIInChI=1S/C17H13N4O2S/c18-16-7-6-12(11-20-16)13-8-14(10-19-9-13)17(22)21-24(23)15-4-2-1-3-5-15/h1-11H,(H2,18,20)/q-1
InChIKeyYPSRPIHTUQYZTJ-UHFFFAOYSA-N
XLogP3.07
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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CID 90695233
CID 91169289
CID 91169289
[5-(6-amino-3-pyridinyl)-3-pyridinyl]carbamic acid
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methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate
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5-pyrimidin-4-ylpyridin-2-amine
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Frequently Asked Questions

What is the IUPAC name of CID 89162625?
The IUPAC name of CID 89162625 (CID 89162625) is not available.
What is the SMILES notation for CID 89162625?
The canonical SMILES for CID 89162625 is Nc1ccc(-c2cncc(C(=O)/N=[S-](=O)/c3ccccc3)c2)cn1.
What is the InChIKey of CID 89162625?
The InChIKey is YPSRPIHTUQYZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N4O2S/c18-16-7-6-12(11-20-16)13-8-14(10-19-9-13)17(22)21-24(23)15-4-2-1-3-5-15/h1-11H,(H2,18,20)/q-1.
What are the key properties of CID 89162625?
CID 89162625 has a molecular weight of 337.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89162625 is sourced from PubChem (CID 89162625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).