6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile

C16H10N2S2 — CID 702525

IUPAC6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cccs2)cc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C16H10N2S2/c17-10-13-12(15-7-4-8-20-15)9-14(18-16(13)19)11-5-2-1-3-6-11/h1-9H,(H,18,19)
InChIKeyDNUHQJYNULOYOB-UHFFFAOYSA-N
MW294.40 g/mol
LogP5.01
Rot. Bonds2

About 6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile

6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile (PubChem CID 702525) has the molecular formula C16H10N2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
PubChem CID702525
Molecular FormulaC16H10N2S2
Molecular Weight294.40 g/mol
Exact Mass294.03
IUPAC Name6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cccs2)cc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C16H10N2S2/c17-10-13-12(15-7-4-8-20-15)9-14(18-16(13)19)11-5-2-1-3-6-11/h1-9H,(H,18,19)
InChIKeyDNUHQJYNULOYOB-UHFFFAOYSA-N
XLogP5.01
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.40
LogP ≤ 55.01
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 6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile (CID 702525) is 6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile is N#Cc1c(-c2cccs2)cc(-c2ccccc2)[nH]c1=S.
What is the InChIKey of 6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The InChIKey is DNUHQJYNULOYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2S2/c17-10-13-12(15-7-4-8-20-15)9-14(18-16(13)19)11-5-2-1-3-6-11/h1-9H,(H,18,19).
What are the key properties of 6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile has a molecular weight of 294.40 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 702525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).