4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile

C16H9FN2S2 — CID 5209457

IUPAC4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)[nH]c1=S
InChIInChI=1S/C16H9FN2S2/c17-11-5-3-10(4-6-11)12-8-14(15-2-1-7-21-15)19-16(20)13(12)9-18/h1-8H,(H,19,20)
InChIKeyGBQQECBHJWPMJK-UHFFFAOYSA-N
MW312.39 g/mol
LogP5.15
Rot. Bonds2

About 4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile

4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile (PubChem CID 5209457) has the molecular formula C16H9FN2S2 and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
PubChem CID5209457
Molecular FormulaC16H9FN2S2
Molecular Weight312.39 g/mol
Exact Mass312.02
IUPAC Name4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)[nH]c1=S
InChIInChI=1S/C16H9FN2S2/c17-11-5-3-10(4-6-11)12-8-14(15-2-1-7-21-15)19-16(20)13(12)9-18/h1-8H,(H,19,20)
InChIKeyGBQQECBHJWPMJK-UHFFFAOYSA-N
XLogP5.15
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile (CID 5209457) is 4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile is N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)[nH]c1=S.
What is the InChIKey of 4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The InChIKey is GBQQECBHJWPMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2S2/c17-11-5-3-10(4-6-11)12-8-14(15-2-1-7-21-15)19-16(20)13(12)9-18/h1-8H,(H,19,20).
What are the key properties of 4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile?
4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile has a molecular weight of 312.39 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 5209457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).