2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile

C20H14N4OS2 — CID 46839102

IUPAC2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile
SMILESCc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3ccsc3)c2C#N)cc1
InChIInChI=1S/C20H14N4OS2/c1-12-2-4-13(5-3-12)17(25)11-27-20-16(9-22)18(14-6-7-26-10-14)15(8-21)19(23)24-20/h2-7,10H,11H2,1H3,(H2,23,24)
InChIKeySHHUZHMAFAJBDG-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.42
Rot. Bonds5

About 2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile

2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile (PubChem CID 46839102) has the molecular formula C20H14N4OS2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile
PubChem CID46839102
Molecular FormulaC20H14N4OS2
Molecular Weight390.49 g/mol
Exact Mass390.06
IUPAC Name2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile
SMILESCc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3ccsc3)c2C#N)cc1
InChIInChI=1S/C20H14N4OS2/c1-12-2-4-13(5-3-12)17(25)11-27-20-16(9-22)18(14-6-7-26-10-14)15(8-21)19(23)24-20/h2-7,10H,11H2,1H3,(H2,23,24)
InChIKeySHHUZHMAFAJBDG-UHFFFAOYSA-N
XLogP4.42
TPSA103.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile (CID 46839102) is 2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile is Cc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3ccsc3)c2C#N)cc1.
What is the InChIKey of 2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile?
The InChIKey is SHHUZHMAFAJBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4OS2/c1-12-2-4-13(5-3-12)17(25)11-27-20-16(9-22)18(14-6-7-26-10-14)15(8-21)19(23)24-20/h2-7,10H,11H2,1H3,(H2,23,24).
What are the key properties of 2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile?
2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile has a molecular weight of 390.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 46839102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).