2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide

C18H12N2OS2 — CID 46536140

IUPAC2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc[nH]c1=S
InChIInChI=1S/C18H12N2OS2/c21-17(16-7-2-10-19-18(16)22)20-14-5-1-4-13(12-14)8-9-15-6-3-11-23-15/h1-7,10-12H,(H,19,22)(H,20,21)
InChIKeyPEVSWOVXAQVRHO-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.46
Rot. Bonds2

About 2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide

2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide (PubChem CID 46536140) has the molecular formula C18H12N2OS2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide
PubChem CID46536140
Molecular FormulaC18H12N2OS2
Molecular Weight336.44 g/mol
Exact Mass336.04
IUPAC Name2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc[nH]c1=S
InChIInChI=1S/C18H12N2OS2/c21-17(16-7-2-10-19-18(16)22)20-14-5-1-4-13(12-14)8-9-15-6-3-11-23-15/h1-7,10-12H,(H,19,22)(H,20,21)
InChIKeyPEVSWOVXAQVRHO-UHFFFAOYSA-N
XLogP4.46
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30395696
3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30694090
4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide
CID 35230362
2-bromo-4-fluoro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 22829930
4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 30594161
(2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
CID 33025180
N-[2-oxo-2-[3-(2-thiophen-2-ylethynyl)anilino]ethyl]-2-phenylacetamide
CID 35230081
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 38582791
3-(diethylsulfamoyl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 30594167
2-(2-fluorophenyl)sulfanyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide
CID 30769927
2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
CID 46536057
2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide
CID 71685823

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide (CID 46536140) is 2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide is O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc[nH]c1=S.
What is the InChIKey of 2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide?
The InChIKey is PEVSWOVXAQVRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2OS2/c21-17(16-7-2-10-19-18(16)22)20-14-5-1-4-13(12-14)8-9-15-6-3-11-23-15/h1-7,10-12H,(H,19,22)(H,20,21).
What are the key properties of 2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide?
2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 46536140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).