CID 91169289

C20H12FN2O2S- — CID 91169289

IUPAC—
SMILESO=C(/N=[S-](=O)/c1ccccc1)c1cncc(C#Cc2ccccc2F)c1
InChIInChI=1S/C20H12FN2O2S/c21-19-9-5-4-6-16(19)11-10-15-12-17(14-22-13-15)20(24)23-26(25)18-7-2-1-3-8-18/h1-9,12-14H/q-1
InChIKeyVGFKUUQCFLIWLQ-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.97
Rot. Bonds2

About CID 91169289

CID 91169289 (PubChem CID 91169289) has the molecular formula C20H12FN2O2S- and a molecular weight of 363.39 g/mol.

Molecular Properties

Compound NameCID 91169289
PubChem CID91169289
Molecular FormulaC20H12FN2O2S-
Molecular Weight363.39 g/mol
Exact Mass363.06
IUPAC Name—
SMILESO=C(/N=[S-](=O)/c1ccccc1)c1cncc(C#Cc2ccccc2F)c1
InChIInChI=1S/C20H12FN2O2S/c21-19-9-5-4-6-16(19)11-10-15-12-17(14-22-13-15)20(24)23-26(25)18-7-2-1-3-8-18/h1-9,12-14H/q-1
InChIKeyVGFKUUQCFLIWLQ-UHFFFAOYSA-N
XLogP3.97
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 90695233
CID 90695233
CID 89162625
CID 89162625
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 24952432
N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide
CID 87165258
N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 87248784
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165290
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87165146
5-[2-(2-methoxyphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165066
5-[2-(2-chlorophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165414
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide
CID 24953135
3-(2-fluorophenyl)-1-phenylprop-2-yn-1-one
CID 134860458
N-(4-chlorophenyl)-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 2822311

Frequently Asked Questions

What is the IUPAC name of CID 91169289?
The IUPAC name of CID 91169289 (CID 91169289) is not available.
What is the SMILES notation for CID 91169289?
The canonical SMILES for CID 91169289 is O=C(/N=[S-](=O)/c1ccccc1)c1cncc(C#Cc2ccccc2F)c1.
What is the InChIKey of CID 91169289?
The InChIKey is VGFKUUQCFLIWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN2O2S/c21-19-9-5-4-6-16(19)11-10-15-12-17(14-22-13-15)20(24)23-26(25)18-7-2-1-3-8-18/h1-9,12-14H/q-1.
What are the key properties of CID 91169289?
CID 91169289 has a molecular weight of 363.39 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91169289 is sourced from PubChem (CID 91169289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).